Mrv1652306031607522D          

 23 25  0  0  0  0            999 V2000
    5.1946   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -1.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -1.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 15  1  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
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 19 11  1  0  0  0  0
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 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044201

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(C)(C)CC(C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3

> <INCHI_KEY>
UMPGNGRIGSEMTC-UHFFFAOYSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.437

> <EXACT_MASS>
310.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14068530912631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.789040821

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.36539769902232

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.756721975975841

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462943079377159

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
104.84819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol

> <CAS>
129188-99-4

$$$$