Mrv1652306031608542D          

 13 15  0  0  0  0            999 V2000
    0.8780    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -1.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011212

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(C=C1)C1C2C(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-10-3-2-5(4-10)6-7(10)9(12)13-8(6)11/h2-3,5-7H,4H2,1H3

> <INCHI_KEY>
KNRCVAANTQNTPT-UHFFFAOYSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.187

> <EXACT_MASS>
178.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.18366940790386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.850942115333333

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041297876292526

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
45.166100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydromethyl-, (3aR,4S,7R,7aS)-rel-

> <CAS>
25134-21-8

> <SYNONYMS>
1,2,3,6-tetrahydromethyl-3,6-methanophthalic anhydride

$$$$