Mrv0541 05061309312D          

 30 33  0  0  0  0            999 V2000
   -1.7788    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    0.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    2.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  2  0  0  0  0
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 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030665

> <DATABASE_NAME>
chemdb

> <SMILES>
COC12C(CC1(C)C1CC(C)(C)CC1C=C2C=O)OC(=O)C1=C(O)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-13-6-16(26)8-18(27)20(13)21(28)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)29-5/h6-8,12,14,17,19,26-27H,9-11H2,1-5H3

> <INCHI_KEY>
GYCBSZGIYPNYAB-UHFFFAOYSA-N

> <FORMULA>
C24H30O6

> <MOLECULAR_WEIGHT>
414.4914

> <EXACT_MASS>
414.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03200950273475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.750655719333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.556000785564317

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69752924667483

> <JCHEM_PKA_STRONGEST_BASIC>
-4.002921022176744

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
112.79799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-Methylmelleolide

> <CAS>
96627-13-3

$$$$