Mrv1652303192001293D
12 12 0 0 0 0 999 V2000
-2.4167 1.2510 1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 -0.0162 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 0.9433 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -1.2519 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 0.0905 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 0.1129 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 0.7287 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -0.7863 -0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9743 -0.2727 -0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3915 -0.3989 0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5285 -1.2922 0.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 -1.0848 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 9 1 0 0 0 0
3 9 1 0 0 0 0
10 4 1 6 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 1 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000293
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)(O)[C@@H]1CC[C@@](C)(O1)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1
> <INCHI_KEY>
BRHDDEIRQPDPMG-WPRPVWTQSA-N
> <FORMULA>
C10H18O2
> <MOLECULAR_WEIGHT>
170.252
> <EXACT_MASS>
170.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
19.466258150533605
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
1.6687572143333338
> <ALOGPS_LOGS>
-2.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.32453426188476
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0942487138516057
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
49.0441
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.50e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000293
> <GENERIC_NAME>
(±)-cis-Linalyl oxide
$$$$