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(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
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ChemBase ID:
169541
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Molecular Formular:
C9H16O7
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Molecular Mass:
236.21914
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Monoisotopic Mass:
236.08960285
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SMILES and InChIs
SMILES:
[C@H]1([C@@H]([C@H]2[C@H](O[C@H]1CO)OC(O2)(C)OC)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H]2OC(O[C@H]2[C@H]([C@H]1O)O)(C)OC
InChI:
InChI=1S/C9H16O7/c1-9(13-2)15-7-6(12)5(11)4(3-10)14-8(7)16-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6+,7-,8-,9?/m1/s1
InChIKey:
RMDNYCYJUCKMFG-OLIIZKGVSA-N
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Cite this record
CBID:169541 http://www.chembase.cn/molecule-169541.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
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IUPAC Traditional name
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(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-methoxy-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
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Synonyms
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1,2-O-(1-Methoxyethylidene)-α-D-galactopyranose
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α-D-Galactopyranose 1,2-(Methyl Orthoacetate)
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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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12.703152
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-0.90129226
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LogD (pH = 7.4)
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-0.90129435
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Log P
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-0.9012922
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Molar Refractivity
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49.5892 cm3
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Polarizability
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20.772585 Å3
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Polar Surface Area
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97.61 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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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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Light Yellow Crystals
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Show
data source
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Melting Point
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90-92°C
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent