Cadinol
Mrv1572001071617113D
16 17 0 0 0 0 999 V2000
-5.1150 2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 -2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2039 -3.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 3.1350 0.0000 O 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 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
4 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM030171
> <DATABASE_NAME>
chemdb
> <SMILES>
CC(C)C1CCC(C)(O)C2CCC(C)=CC12
> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3
> <INCHI_KEY>
LHYHMMRYTDARSZ-UHFFFAOYSA-N
> <FORMULA>
C15H26O
> <MOLECULAR_WEIGHT>
222.372
> <EXACT_MASS>
222.198365457
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
27.804348680642452
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
> <ALOGPS_LOGP>
3.52
> <JCHEM_LOGP>
3.538719954
> <ALOGPS_LOGS>
-3.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5880059181230378
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
69.43050000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α-cadinol
> <JCHEM_VEBER_RULE>
1
> <NAME>
alpha-Cadinol
> <CAS>
481-34-5
$$$$