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(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol; propan-2-ol
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ChemBase ID:
173879
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Molecular Formular:
C10H22O7
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Molecular Mass:
254.27748
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Monoisotopic Mass:
254.13655304
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)O)O)O.CC(C)O
Canonical SMILES:
CC(O)C.CO[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C7H14O6.C3H8O/c1-12-7-6(11)5(10)4(9)3(2-8)13-7;1-3(2)4/h3-11H,2H2,1H3;3-4H,1-2H3/t3-,4-,5+,6+,7-;/m1./s1
InChIKey:
WVMPTGPZDFFKLG-FENPOVTBSA-N
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Cite this record
CBID:173879 http://www.chembase.cn/molecule-173879.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol; propan-2-ol
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IUPAC Traditional name
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isopropyl alcohol; methyl β-D-mannoside
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Synonyms
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Methyl β-D-Mannopyranoside 2-Propanol
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Methyl β-D-Mannopyranoside Isopropylate
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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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12.211393
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-2.2894127
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LogD (pH = 7.4)
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-2.2894194
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Log P
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-2.2894127
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Molar Refractivity
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40.6746 cm3
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Polarizability
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17.016506 Å3
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Polar Surface Area
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99.38 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent