Mrv0541 05061311212D          

 16 19  0  0  0  0            999 V2000
    4.1671   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -0.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033031

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2C1C1C(CCC22CO2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3

> <INCHI_KEY>
XPGWKKLDFXNBPJ-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.734314854200296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2-trimethyl-decahydrospiro[cyclopropa[e]azulene-5,2'-oxirane]

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.293296024666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204612508483695

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
64.6336

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2-trimethyl-octahydro-1aH-spiro[cyclopropa[e]azulene-5,2'-oxirane]

> <JCHEM_VEBER_RULE>
1

> <NAME>
Aromadendrene epoxide

> <CAS>
85710-39-0

$$$$