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[(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-octahydro-1-benzofuran-3-yl]methyl benzoate
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ChemBase ID:
306073
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Molecular Formular:
C17H18O6
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Molecular Mass:
318.32122
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Monoisotopic Mass:
318.1103383
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SMILES and InChIs
SMILES:
C1(=O)[C@@](C[C@@H]2[C@H](C1)[C@H](C(=O)O2)COC(=O)c1ccccc1)(C)O
Canonical SMILES:
O=C1O[C@H]2[C@@H]([C@H]1COC(=O)c1ccccc1)CC(=O)[C@@](C2)(C)O
InChI:
InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1
InChIKey:
BDKBBWGLLDEQEV-ZFRZLUBXSA-N
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Cite this record
CBID:306073 http://www.chembase.cn/molecule-306073.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-octahydro-1-benzofuran-3-yl]methyl benzoate
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IUPAC Traditional name
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[(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-tetrahydro-3H-1-benzofuran-3-yl]methyl benzoate
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.183282
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.5016675
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LogD (pH = 7.4)
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1.5016668
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Log P
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1.5016675
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Molar Refractivity
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79.4958 cm3
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Polarizability
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31.403149 Å3
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Polar Surface Area
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89.9 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent