Mrv0541 05061312282D          

 31 33  0  0  0  0            999 V2000
    1.7675    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    3.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    2.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
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 16 11  1  0  0  0  0
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 19 15  2  0  0  0  0
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 21 20  1  0  0  0  0
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 24 21  1  0  0  0  0
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 26 22  2  0  0  0  0
 27 23  2  0  0  0  0
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 29 17  1  0  0  0  0
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 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034333

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h8-13,20-21H,7H2,1-6H3/b14-8-

> <INCHI_KEY>
OQNKRWQPITVLBZ-ZSOIEALJSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.4749

> <EXACT_MASS>
428.18350325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27888760144971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{9-[(2-methylbutanoyl)oxy]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.155550895333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903320269150848

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
114.33209999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{9-[(2-methylbutanoyl)oxy]-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Edulisin V

> <CAS>
158446-39-0

$$$$