(1R,2S)-1-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]propane-1,2,3-triol

• ChemBase ID: 161628
• Molecular Formular: C17H24O7
• Molecular Mass: 340.36826
• Monoisotopic Mass: 340.15220311
• SMILES: [C@H]12[C@H](O[C@@H]([C@H]1OC(O2)(C)C)OCc1ccccc1)[C@@H]([C@@H](O)CO)O
• Canonical SMILES: OC[C@@H]([C@H]([C@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)OCc1ccccc1)O)O
• InChI: InChI=1S/C17H24O7/c1-17(2)23-14-13(12(20)11(19)8-18)22-16(15(14)24-17)21-9-10-6-4-3-5-7-10/h3-7,11-16,18-20H,8-9H2,1-2H3/t11-,12+,13+,14-,15-,16-/m0/s1
• InChIKey: QYCQBMVUWJKAQL-XFHWEBQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]propane-1,2,3-triol
• IUPAC Traditional name: (1R,2S)-1-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]propane-1,2,3-triol
• Synonyms: Benzyl 2,3-O-Isopropylidene-L-glycero-α-D-mannoheptofuranoside

Database IDs

• CAS Number: 105592-29-8
• PubChem SID: 162255763
• PubChem CID: 71313849

CALCULATED PROPERTIES

• Acid pKa: 12.874848
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.50715005
• LogD (pH = 7.4): 0.5071486
• Log P: 0.50715005
• Molar Refractivity: 83.4567 cm^3
• Polarizability: 33.848694 Å^3
• Polar Surface Area: 97.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Colourless Oil