Mrv0541 02241214222D          

 15 17  0  0  0  0            999 V2000
    1.1141    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  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>
CHEM031224

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3(O1)C(C)(O2)C=CCC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3

> <INCHI_KEY>
QXHORPLJTIHQGR-UHFFFAOYSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.68911048904984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,6,8-tetramethyl-7,11-dioxatricyclo[6.2.1.0¹,⁶]undec-4-ene

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.8128595783333337

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.112339254337954

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.941300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6,8-tetramethyl-7,11-dioxatricyclo[6.2.1.0¹,⁶]undec-4-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
5,9:6,9-Diepoxy-3-megastigmene

$$$$