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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate
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ChemBase ID:
176402
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Molecular Formular:
C20H25NO9
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Molecular Mass:
423.4138
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Monoisotopic Mass:
423.15293139
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Oc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@H](Oc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20+/m1/s1
InChIKey:
RTIVQWVVADQPHA-WAPOTWQKSA-N
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Cite this record
CBID:176402 http://www.chembase.cn/molecule-176402.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate
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Synonyms
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Phenyl 2-Acetamido-2-deoxy-α-D-glucopyranoside Triacetate
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Phenyl 2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-α-D-glucopyranoside
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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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12.219114
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.43695313
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LogD (pH = 7.4)
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0.4369476
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Log P
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0.43695343
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Molar Refractivity
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98.7391 cm3
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Polarizability
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40.44914 Å3
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Polar Surface Area
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126.46 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent