Mrv1652303192001373D
22 24 0 0 0 0 999 V2000
6.2539 1.2324 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 1.0964 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 0.3748 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 0.1991 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 -0.9103 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 -1.0355 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3103 -0.0591 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -0.1726 1.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4520 -1.6487 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 -2.2896 0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4015 -3.7740 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -1.7115 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -0.2186 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8735 0.4922 0.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3114 0.8383 0.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0009 1.5116 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 1.8268 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 -0.2574 0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 -2.1501 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 1.0469 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 2.0213 2.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 1.1744 1.1308 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
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
10 19 1 0 0 0 0
7 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 4 1 0 0 0 0
19 6 1 0 0 0 0
14 8 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000446
> <DATABASE_NAME>
CDB
> <SMILES>
CCCC1=CC2=C([C@@H]3C[C@@](C)(CC[C@H]3C(C)(C)O)O2)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-5-6-12-9-15(20)17-13-11-19(4,22-16(17)10-12)8-7-14(13)18(2,3)21/h9-10,13-14,20-21H,5-8,11H2,1-4H3/t13-,14-,19-/m1/s1
> <INCHI_KEY>
RRQVSLLVCGRJNI-PJIJBLCYSA-N
> <FORMULA>
C19H28O3
> <MOLECULAR_WEIGHT>
304.43
> <EXACT_MASS>
304.203844762
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
35.486708286542644
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,9R,12R)-12-(2-hydroxypropan-2-yl)-9-methyl-5-propyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-3-ol
> <ALOGPS_LOGP>
4.61
> <JCHEM_LOGP>
4.067438303666666
> <ALOGPS_LOGS>
-4.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.048695994421564
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.035738904036789
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7775827106696473
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
88.4406
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,12R)-12-(2-hydroxypropan-2-yl)-9-methyl-5-propyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-3-ol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000446
> <GENERIC_NAME>
3,4,5,6-Tetrahydro-7-hydroxy-alpha-alpha-2-trimethyl-9-propyl-2,6-methano-2H-1-benzoxocin-5-methanol
$$$$