ContaminantDB: Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:41:58 UTC

Update Date

2016-11-09 01:18:27 UTC

Accession Number

CHEM027382

Identification

Common Name

Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate

Class

Small Molecule

Description

Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate is a constituent of the famine food Pandanus odoratissimus.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl (2R,3S)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylic acid	Generator
Methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid	HMDB

Chemical Formula

C₁₃H₁₄O₄

Average Molecular Mass

234.248 g/mol

Monoisotopic Mass

234.089 g/mol

CAS Registry Number

Not Available

IUPAC Name

methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate

Traditional Name

methyl 3-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylate

SMILES

COC(=O)C1=CC2=C(OC(C2O)C(C)=C)C=C1

InChI Identifier

InChI=1S/C13H14O4/c1-7(2)12-11(14)9-6-8(13(15)16-3)4-5-10(9)17-12/h4-6,11-12,14H,1H2,2-3H3

InChI Key

ZQTUKLOPEQEDKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Benzenoid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.4 g/L	ALOGPS
logP	1.87	ALOGPS
logP	1.97	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.18 m³·mol⁻¹	ChemAxon
Polarizability	24.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9550000000-0bdffc4aa5105455dcc6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00bc-9050000000-0e680ee71121714a62b0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-41943b70d67c8e4ee2f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fgc-6690000000-c71189d6fe74c85ce9ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-4900000000-d69be69227c6101c477e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-074bf6ebe578007a6ca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1190000000-08eddf0ee04586a6bb37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3910000000-7b2b8009ccdea462c6d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-517cac6609b86ecea254	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-005i-0910000000-da1d8f2e5ad9b9239aec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06us-1910000000-3336ce6754395d99fe08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290000000-e09dc1bb565f5364003e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ktr-1970000000-cdd2513f3727e42db5a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9400000000-8ddaea50aa181d2d8ebb	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033109

FooDB ID

FDB011106

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013550

ChEBI ID

173251

PubChem Compound ID

129835668

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate (CHEM027382)

Structure for CHEM027382: Methyl (2R*,3S*)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate

Methyl (2R,3S)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate (CHEM027382)

Structure for CHEM027382: Methyl (2R,3S)-2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofurancarboxylate