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(2S,5S)-2-methoxy-6-[(triphenylmethoxy)methyl]oxane-3,4,5-triol
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ChemBase ID:
200668
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Molecular Formular:
C26H28O6
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Molecular Mass:
436.49692
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Monoisotopic Mass:
436.18858862
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SMILES and InChIs
SMILES:
C1(C([C@@H](C(O[C@@H]1OC)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O)O)O
Canonical SMILES:
CO[C@H]1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(C1O)O)O
InChI:
InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3/t21?,22-,23?,24?,25+/m1/s1
InChIKey:
WYAMNJUPQNEGOI-MQEVJZRUSA-N
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Cite this record
CBID:200668 http://www.chembase.cn/molecule-200668.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,5S)-2-methoxy-6-[(triphenylmethoxy)methyl]oxane-3,4,5-triol
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IUPAC Traditional name
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(2S,5S)-2-methoxy-6-[(triphenylmethoxy)methyl]oxane-3,4,5-triol
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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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12.213152
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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3.5106688
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LogD (pH = 7.4)
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3.5106623
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Log P
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3.510669
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Molar Refractivity
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120.476 cm3
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Polarizability
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47.436752 Å3
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Polar Surface Area
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88.38 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent