Mrv0541 05061311152D          

 30 31  0  0  0  0            999 V2000
    1.5738    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    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
    1.8219    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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
    1.3556    0.1271    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
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
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 15  4  1  0  0  0  0
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 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
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 18 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
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 23 19  2  0  0  0  0
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 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032920

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O

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

> <INCHI_KEY>
PJJKEFBNTHAOBF-UHFFFAOYSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.5503

> <EXACT_MASS>
416.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.570596530647414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.421557365333333

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.32185712647443

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.768968268185021

> <JCHEM_PKA_STRONGEST_BASIC>
-3.10647616529368

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
122.86849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Colupox a

> <CAS>
18944-21-3

$$$$