Mrv0541 02241208172D          

 25 27  0  0  0  0            999 V2000
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    1.5240    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4045   -0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6683   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027202

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6-

> <INCHI_KEY>
VHVVIDFLXPOQAK-POHAHGRESA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.4333

> <EXACT_MASS>
348.193674006

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85406507779528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.511252198666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.016744467041168

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.161127702028036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264819158893175

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
93.9326

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8a-olide

> <CAS>
199675-13-3

> <SYNONYMS>
3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide

$$$$