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methyl (3aR,5R,6S,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
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ChemBase ID:
173533
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Molecular Formular:
C14H20O10
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Molecular Mass:
348.3026
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Monoisotopic Mass:
348.10564684
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SMILES and InChIs
SMILES:
[C@@H]1([C@H]([C@@H]([C@@H]2[C@H](O1)OC(O2)(C)OC)OC(=O)C)OC(=O)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H]2OC(O[C@@H]2[C@H]([C@@H]1OC(=O)C)OC(=O)C)(C)OC
InChI:
InChI=1S/C14H20O10/c1-6(15)20-8-9(21-7(2)16)11-13(22-10(8)12(17)18-4)24-14(3,19-5)23-11/h8-11,13H,1-5H3/t8-,9-,10+,11+,13+,14?/m0/s1
InChIKey:
NSNLBRRVXINGAI-YUUNFBGWSA-N
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Cite this record
CBID:173533 http://www.chembase.cn/molecule-173533.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (3aR,5R,6S,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
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IUPAC Traditional name
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methyl (3aR,5R,6S,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
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Synonyms
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Methyl 3,4-Di-O-acetyl-β-L-idopyranosiduronate 1,2-(Methylorthoacetate)
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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
H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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0.4471272
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LogD (pH = 7.4)
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0.4471272
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Log P
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0.4471272
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Molar Refractivity
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72.5287 cm3
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Polarizability
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30.531534 Å3
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Polar Surface Area
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115.82 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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PATENTS
PATENTS
PubChem Patent
Google Patent