Mrv0541 05061311162D          

 30 32  0  0  0  0            999 V2000
   -1.0387    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
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 15  6  1  0  0  0  0
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 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032922

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-13(2)9-10-25-12-17(14(3)4)29-23(25)16(11-18-24(7,8)30-18)21(27)19(22(25)28)20(26)15(5)6/h9,14-15,17-18,28H,10-12H2,1-8H3

> <INCHI_KEY>
OIQBFSJIAYCREW-UHFFFAOYSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.5503

> <EXACT_MASS>
416.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.475545247532644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2-(propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.680075622

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.613190295045061

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1310583595132915

> <JCHEM_POLAR_SURFACE_AREA>
76.13000000000001

> <JCHEM_REFRACTIVITY>
120.10089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-isopropyl-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Colupox b

> <CAS>
36136-11-5

$$$$