Mrv1652309272007262D
19 21 0 0 0 0 999 V2000
15.7914 -22.4992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5070 -22.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5030 -22.9154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2936 -24.0011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1454 -23.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8110 -23.3396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6321 -24.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0800 -23.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2895 -22.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0758 -22.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5070 -23.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7914 -24.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0758 -24.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0716 -22.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4255 -23.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4255 -24.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2895 -24.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2144 -23.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2202 -22.7447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 6 1 0 0 0 0
5 6 1 0 0 0 0
6 9 1 0 0 0 0
7 5 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 1 1 0 0 0 0
11 3 1 0 0 0 0
12 11 1 0 0 0 0
13 8 2 0 0 0 0
1 14 1 6 0 0 0
15 5 1 0 0 0 0
16 5 1 0 0 0 0
4 17 1 6 0 0 0
3 18 1 1 0 0 0
6 19 1 1 0 0 0
3 2 1 0 0 0 0
8 4 1 0 0 0 0
4 7 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000214
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
> <INCHI_KEY>
NVEQFIOZRFFVFW-RGCMKSIDSA-N
> <FORMULA>
C15H24O
> <MOLECULAR_WEIGHT>
220.356
> <EXACT_MASS>
220.182715393
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
26.456123077211345
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
3.6185278833333334
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.224447799898045
> <JCHEM_POLAR_SURFACE_AREA>
12.53
> <JCHEM_REFRACTIVITY>
66.2129
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000214
> <GENERIC_NAME>
(1R,4R,6R,10S)-4,12,12-Trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
$$$$