[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate

• ChemBase ID: 103353
• Molecular Formular: C10H16O7
• Molecular Mass: 248.22984
• Monoisotopic Mass: 248.08960285
• SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)COC(=O)OC)O)C
• Canonical SMILES: COC(=O)OC[C@H]1O[C@H]2[C@@H]([C@H]1O)OC(O2)(C)C
• InChI: InChI=1S/C10H16O7/c1-10(2)16-7-6(11)5(15-8(7)17-10)4-14-9(12)13-3/h5-8,11H,4H2,1-3H3/t5-,6+,7-,8-/m1/s1
• InChIKey: GGDOHLQEKFUTGN-ULAWRXDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
• IUPAC Traditional name: [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
• Synonyms: 5-O-CARBOMETHOXY-1,2-O-ISOPROPYLIDENE-α-D-XYLOFURANOSE

Database IDs

• CAS Number: 5432-33-7
• PubChem SID: 162090602
• PubChem CID: 15659081

CALCULATED PROPERTIES

• Acid pKa: 12.969069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.46063688
• LogD (pH = 7.4): 0.46063572
• Log P: 0.46063688
• Molar Refractivity: 52.943 cm^3
• Polarizability: 22.113825 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02151447

Crystalline