Mrv0541 05061312272D          

 28 30  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
    3.1964    0.6619    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
    5.4581    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
    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
    7.2212   -0.3051    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
    6.2651    0.7568    0.0000 C   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
    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
    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
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 23 15  2  0  0  0  0
 24 20  2  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034332

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3

> <INCHI_KEY>
UBLBUWKMSDCDLT-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.4111

> <EXACT_MASS>
388.152203122

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15090380367231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 2-methylbutanoate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.383739070999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9047493729965845

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
99.65379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Edulisin III

> <CAS>
158515-39-0

$$$$