Mrv0541 02241214482D          

 15 17  0  0  0  0            999 V2000
   -2.0030   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 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
M  END
> <DATABASE_ID>
CHEM031885

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3(O1)C(CO2)=CCCC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3

> <INCHI_KEY>
AKKNWGRLXKHQDH-UHFFFAOYSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.70072792226603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.0¹,⁶]dodec-5-ene

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.569776631999999

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0856394940000405

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.9983

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.0¹,⁶]dodec-5-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
5,9:6,9-Diepoxy-4-megastigmene

> <CAS>
133661-30-0

$$$$