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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(6-methoxynaphthalen-2-yl)acetyl]oxy}oxane-2-carboxylic acid
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ChemBase ID:
165805
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Molecular Formular:
C19H20O9
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Molecular Mass:
392.3567
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Monoisotopic Mass:
392.11073222
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SMILES and InChIs
SMILES:
c1cc(cc2c1cc(cc2)CC(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)OC
Canonical SMILES:
COc1ccc2c(c1)ccc(c2)CC(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C19H20O9/c1-26-12-5-4-10-6-9(2-3-11(10)8-12)7-13(20)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h2-6,8,14-17,19,21-23H,7H2,1H3,(H,24,25)/t14-,15-,16+,17-,19+/m0/s1
InChIKey:
IPKOMFMTOUPAMM-YUAHOQAQSA-N
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Cite this record
CBID:165805 http://www.chembase.cn/molecule-165805.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(6-methoxynaphthalen-2-yl)acetyl]oxy}oxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(6-methoxynaphthalen-2-yl)acetyl]oxy}oxane-2-carboxylic acid
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Synonyms
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1-(6-Methoxy-2-naphthaleneacetate) β-D-Glucopyranuronic Acid
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Demethyl Naproxen Acyl-β-D-glucuronide
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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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3.361944
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-1.6289127
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LogD (pH = 7.4)
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-2.917225
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Log P
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0.49500605
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Molar Refractivity
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92.5776 cm3
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Polarizability
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38.28366 Å3
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Polar Surface Area
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142.75 Å2
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Rotatable Bonds
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6
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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