Mrv0541 05061309182D          

 23 26  0  0  0  0            999 V2000
    4.0736   -2.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7302   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5558    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 13  6  1  0  0  0  0
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 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030408

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12C3C(OC1=O)C=C1CC(C)(CCC1C3(C)CCC2=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3

> <INCHI_KEY>
MPHXYQVSOFGNEN-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94737744287853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-7-ene-11,13-dione

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.911515005333334

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.852533590756998

> <JCHEM_PKA_STRONGEST_BASIC>
-7.087697656204066

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.97429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-7-ene-11,13-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Momilactone A

> <CAS>
51415-07-7

$$$$