Mrv1652307312018372D
11 12 0 0 0 0 999 V2000
1.5512 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 -0.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8367 1.0257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0430 0.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 1 0 0 0
9 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
10 8 1 1 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000188
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)[C@]12CC[C@](C)(CC1)O2
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+
> <INCHI_KEY>
RFFOTVCVTJUTAD-AOOOYVTPSA-N
> <FORMULA>
C10H18O
> <MOLECULAR_WEIGHT>
154.253
> <EXACT_MASS>
154.1357652
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
18.895195811721415
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
2.5043270663333335
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.20967657347654
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
45.7069
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.76e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1s,4s)-1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000188
> <GENERIC_NAME>
1,4-Cineole
$$$$