(3R,6S)-hexahydrofuro[3,2-b]furan-3,6-diol

• ChemBase ID: 295309
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C1[C@H](C2C(O1)[C@H](CO2)O)O
• Canonical SMILES: O[C@@H]1COC2C1OC[C@@H]2O
• InChI: InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5?,6?
• InChIKey: KLDXJTOLSGUMSJ-LAXKNYFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6S)-hexahydrofuro[3,2-b]furan-3,6-diol
• IUPAC Traditional name: (3R,6S)-hexahydrofuro[3,2-b]furan-3,6-diol
• Synonyms: 1,4:3,6-Dianhydro-D-glucitol; 1,4:3,6-Dianhydro-D-sorbitol; D-Isosorbide; D-异山梨醇

Database IDs

• CAS Number: 652-67-5
• EC Number: 211-492-3
• MDL Number: MFCD00064827
• Beilstein Number: 80510
• Merck Index: 145224
• PubChem SID: 180680840
• PubChem CID: 10877250

CALCULATED PROPERTIES

• Acid pKa: 13.034376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4066117
• LogD (pH = 7.4): -1.4066128
• Log P: -1.4066117
• Molar Refractivity: 31.3834 cm^3
• Polarizability: 13.101962 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-64°C
• Optical Rotation: +45 (c=3 in water)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: LZ4380000
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%