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(3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
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ChemBase ID:
159593
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Molecular Formular:
C16H12O6
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Molecular Mass:
300.26288
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Monoisotopic Mass:
300.0633881
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SMILES and InChIs
SMILES:
c12c(cc(c3c1oc(=O)c1c3CCC1=O)O)O[C@@H]1[C@H]2CCO1
Canonical SMILES:
O=C1CCc2c1c(=O)oc1c2c(O)cc2c1[C@@H]1CCO[C@@H]1O2
InChI:
InChI=1S/C16H12O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h5,7,16,18H,1-4H2/t7-,16+/m0/s1
InChIKey:
XJKCZCKWXTXPRZ-HYORBCNSSA-N
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Cite this record
CBID:159593 http://www.chembase.cn/molecule-159593.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
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IUPAC Traditional name
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(3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
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Synonyms
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(6aR,9aS)-2,3,6a,8,9,9a-Hexahydro-4-hydroxy-cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
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Aflatoxin P2
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.1308746
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.4165344
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LogD (pH = 7.4)
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0.9759203
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Log P
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1.4265078
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Molar Refractivity
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74.0097 cm3
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Polarizability
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28.479633 Å3
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Polar Surface Area
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82.06 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent