Mrv1652306031607242D          

 20 21  0  0  0  0            999 V2000
    3.3320   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043896

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3

> <INCHI_KEY>
ZTMZUYHXZPUDRF-UHFFFAOYSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.233029350468755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.8552054663333335

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.962896494861789

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
79.69549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione

> <CAS>
82304-66-3

$$$$