(3aS,4S,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxylic acid

• ChemBase ID: 302492
• Molecular Formular: C9H14O6
• Molecular Mass: 218.20386
• Monoisotopic Mass: 218.07903817
• SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)O)OC)C
• Canonical SMILES: CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)C(=O)O
• InChI: InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1
• InChIKey: BTFKDZSYIKUCGF-BYPJNBLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole-4-carboxylic acid
• IUPAC Traditional name: (3aS,4S,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid
• Synonyms: Methyl 2,3-O-isopropylidene-beta-D-ribofuranosiduronic acid; 2,3-O-Isopropylidene-1-O-methyl-D-ribosic acid; 2,3-邻异亚丙基-1-邻甲基-D-核糖酸

Database IDs

• CAS Number: 54622-95-6
• EC Number: 000-000-0
• MDL Number: MFCD01632660

CALCULATED PROPERTIES

• Acid pKa: 3.5286407
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6005019
• LogD (pH = 7.4): -3.0030115
• Log P: 0.36362138
• Molar Refractivity: 46.7865 cm^3
• Polarizability: 19.37189 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%