Mrv0541 02241212172D          

 18 19  0  0  0  0            999 V2000
   -4.3313    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6168    0.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9023    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1879    0.6482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3313   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.0018    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
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  6  0  0  0
  6 13  1  1  0  0  0
 10 14  1  6  0  0  0
  9 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023918

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@H]([C@@H](O)C[C@@]1(C)CCCC2=C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O/c1-11-7-6-8-16(5)10-14(17)13(9-12(11)16)15(2,3)4/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m0/s1

> <INCHI_KEY>
RDBMNHJYYPKUNW-RZLSGREXSA-N

> <FORMULA>
C16H28O

> <MOLECULAR_WEIGHT>
236.3929

> <EXACT_MASS>
236.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.377401913102226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.916171196000001

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48974212173638765

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.67

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-octahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Arctiol

> <CAS>
36061-11-7

$$$$