Mrv0541 05061308122D          

 17 18  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    2.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028981

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCCC(=C)C1CC(O)(CC2)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3

> <INCHI_KEY>
SDWGOFYIBUYAQT-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.369604215589348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-decahydronaphthalen-2-ol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.1371721403333326

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.22837408365476

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.095317851568204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576012479002614

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
69.68270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-hexahydro-1H-naphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Hydroxycostol

> <CAS>
86703-05-1

$$$$