(3aR,4R,6R)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl butanoate

• ChemBase ID: 163152
• Molecular Formular: C13H22O7
• Molecular Mass: 290.30958
• Monoisotopic Mass: 290.13655304
• SMILES: [C@H]1(C2[C@@H]([C@H](O1)OC(=O)CCC)OC(O2)(C)C)C(O)CO
• Canonical SMILES: CCCC(=O)O[C@H]1O[C@@H](C2[C@@H]1OC(O2)(C)C)C(CO)O
• InChI: InChI=1S/C13H22O7/c1-4-5-8(16)17-12-11-10(19-13(2,3)20-11)9(18-12)7(15)6-14/h7,9-12,14-15H,4-6H2,1-3H3/t7?,9-,10?,11-,12+/m1/s1
• InChIKey: GJSSDRIKNAFDOR-MFORYSQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,6R)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl butanoate
• IUPAC Traditional name: (3aR,4R,6R)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl butanoate
• Synonyms: 2,3-O-(1-Methylethylidene)-α-D-mannofuranose 1-Butanoate; O-n-Butanoyl-2,3-O-diisopropylidene-α-D-mannofuranoside

Database IDs

• CAS Number: 177562-15-1
• PubChem SID: 162257287
• PubChem CID: 57347655

CALCULATED PROPERTIES

• Acid pKa: 13.316807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3561153
• LogD (pH = 7.4): 0.3561148
• Log P: 0.3561153
• Molar Refractivity: 66.5098 cm^3
• Polarizability: 27.48481 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Hexane
• Apperance: White Solid
• Melting Point: 77-79°C