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2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl methanesulfonate
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ChemBase ID:
171897
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Molecular Formular:
C10H18O8S
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Molecular Mass:
298.31012
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Monoisotopic Mass:
298.07223854
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SMILES and InChIs
SMILES:
[C@@H]12[C@@H]([C@H](O[C@@H]1OC(O2)(C)C)C(O)COS(=O)(=O)C)O
Canonical SMILES:
OC([C@H]1O[C@H]2[C@@H]([C@@H]1O)OC(O2)(C)C)COS(=O)(=O)C
InChI:
InChI=1S/C10H18O8S/c1-10(2)17-8-6(12)7(16-9(8)18-10)5(11)4-15-19(3,13)14/h5-9,11-12H,4H2,1-3H3/t5?,6-,7+,8+,9+/m0/s1
InChIKey:
SVZJUFZKGHXMOP-HTOGSTSBSA-N
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Cite this record
CBID:171897 http://www.chembase.cn/molecule-171897.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl methanesulfonate
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IUPAC Traditional name
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2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl methanesulfonate
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Synonyms
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1,2-O-Isopropylidene-6-methyl-sulfonyl-α-D-glucofuranose
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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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12.78318
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-1.2939504
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LogD (pH = 7.4)
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-1.2939522
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Log P
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-1.2939504
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Molar Refractivity
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60.8829 cm3
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Polarizability
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26.223034 Å3
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Polar Surface Area
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111.52 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent