Mrv0541 02241215592D          

 21 23  0  0  0  0            999 V2000
   -2.0508   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -0.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
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 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033121

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-9,11-12,17,19H,5-6H2,1-3H3

> <INCHI_KEY>
OGOHSCJKRSLFLO-UHFFFAOYSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.3157

> <EXACT_MASS>
296.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.560640627807324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',6-dihydroxy-2',4,4'-trimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.6183836689999999

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.9076301227886

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689887532801912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7738944100816285

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
72.71629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',6-dihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclocalopin A

$$$$