(3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-hexahydrofuro[3,2-b]furan-2-one

• ChemBase ID: 295372
• Molecular Formular: C6H8O6
• Molecular Mass: 176.12412
• Monoisotopic Mass: 176.03208798
• SMILES: [C@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)O[C@H]1O)O
• Canonical SMILES: O[C@H]1[C@H](O)O[C@H]2[C@@H]1OC(=O)[C@@H]2O
• InChI: InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1
• InChIKey: OGLCQHRZUSEXNB-WHDMSYDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-hexahydrofuro[3,2-b]furan-2-one
• IUPAC Traditional name: (3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-tetrahydro-3H-furo[3,2-b]furan-2-one
• Synonyms: D-Glucurono-6,3-lactone; D-葡糖醛酸-γ-内酯

Database IDs

• CAS Number: 32449-92-6
• EC Number: 251-053-3
• MDL Number: MFCD00135622
• Beilstein Number: 83595
• Merck Index: 144467
• PubChem SID: 180680903
• PubChem CID: 2724333

CALCULATED PROPERTIES

• Acid pKa: 11.14436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9477946
• LogD (pH = 7.4): -1.9478717
• Log P: -1.9477936
• Molar Refractivity: 32.2986 cm^3
• Polarizability: 14.018171 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174°C dec.
• Optical Rotation: +19 (c=8 in water)

Safety Information

• RTECS: LZ8930000
• TSCA Listed: 是

Product Information

• Purity: 99%