Mrv0541 05061310182D          

 25 27  0  0  0  0            999 V2000
    6.8985   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    1.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -3.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
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 17 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
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 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  2  0  0  0  0
 22 10  2  0  0  0  0
 23 16  1  0  0  0  0
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 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017461

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C=O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3

> <INCHI_KEY>
JBWRHBJFAVSAMJ-UHFFFAOYSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.725717977925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3',3'-dimethyl-2-oxo-6-(propan-2-yl)-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',4-dicarbaldehyde

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.365722117666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.223501409945946

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500204506862795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.571579231100668

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.02449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-isopropyl-3',3'-dimethyl-2-oxospiro[1-benzofuran-3,1'-cyclohexane]-2',4-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017461

> <GENERIC_NAME>
Rosmadial

$$$$