Mrv0541 05061308202D          

 21 22  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 10  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  2  2  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029192

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCCC2(C)C(CCC(=C)C=C)C(C)(O)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3

> <INCHI_KEY>
JTWQQJDENGGSBJ-UHFFFAOYSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.4834

> <EXACT_MASS>
290.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.217882528116945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.226465872999999

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.435451689207058

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
91.1553

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-en-1-yl)-hexahydro-1H-naphthalen-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
8alpha-13(16),14-Labdadien-8-ol

> <CAS>
10207-79-1

$$$$