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(4aS,8aS,9S,9aR)-9,9a-dihydroxy-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,7-dione
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ChemBase ID:
305395
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Molecular Formular:
C15H18O5
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Molecular Mass:
278.30042
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Monoisotopic Mass:
278.11542368
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SMILES and InChIs
SMILES:
C1(=O)C=C([C@H]2[C@](C1)([C@@H]([C@]1(C(=C(C(=O)O1)C)C2)O)O)C)C
Canonical SMILES:
O=C1C=C(C)[C@H]2[C@@](C1)(C)[C@H](O)[C@]1(C(=C(C(=O)O1)C)C2)O
InChI:
InChI=1S/C15H18O5/c1-7-4-9(16)6-14(3)10(7)5-11-8(2)12(17)20-15(11,19)13(14)18/h4,10,13,18-19H,5-6H2,1-3H3/t10-,13-,14-,15+/m0/s1
InChIKey:
MNNCBMRTYDNEHU-FBUXBERBSA-N
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Cite this record
CBID:305395 http://www.chembase.cn/molecule-305395.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,8aS,9S,9aR)-9,9a-dihydroxy-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,7-dione
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IUPAC Traditional name
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(4aS,8aS,9S,9aR)-9,9a-dihydroxy-3,5,8a-trimethyl-4H,4aH,8H,9H-naphtho[2,3-b]furan-2,7-dione
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Synonyms
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8,9-Dihydroxy-2-oxoeudesma
-3,7(11)-dien-12,8-olide
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Chlorantholide E
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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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10.353026
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.348245
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LogD (pH = 7.4)
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1.347768
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Log P
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1.3482511
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Molar Refractivity
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71.2917 cm3
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Polarizability
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27.828102 Å3
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Polar Surface Area
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83.83 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
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