Mrv1652305262318002D
17 19 0 0 1 0 999 V2000
5.8458 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0319 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3526 2.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 1.2386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7241 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 2.0495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3822 2.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 3.0586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1457 3.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
5 16 1 0 0 0 0
16 17 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331644
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@]12CCC3C(CC3(C)C)C(=C)[C@@H](O)C[C@@H]1O2
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9-10-8-14(2,3)11(10)5-6-15(4)13(17-15)7-12(9)16/h10-13,16H,1,5-8H2,2-4H3/t10?,11?,12-,13-,15+/m0/s1
> <INCHI_KEY>
CFCIYCMYEQUYKN-YMIOJYKTSA-N
> <FORMULA>
C15H24O2
> <MOLECULAR_WEIGHT>
236.355
> <EXACT_MASS>
236.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
27.43920994292539
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R,6S,8S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-8-ol
> <JCHEM_LOGP>
2.314922810333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.535420603167484
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0020070281745417
> <JCHEM_POLAR_SURFACE_AREA>
32.76
> <JCHEM_REFRACTIVITY>
67.6848
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S,8S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-8-ol
> <JCHEM_VEBER_RULE>
1
$$$$