(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol

• ChemBase ID: 130170
• Molecular Formular: C7H16O7
• Molecular Mass: 212.19774
• Monoisotopic Mass: 212.08960285
• SMILES: O[C@@H]([C@@H](O)C(O)[C@H](O)[C@H](O)CO)CO
• Canonical SMILES: OC[C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1
• InChIKey: OXQKEKGBFMQTML-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
• IUPAC Traditional name: volemitol
• Synonyms: D-glycero-D-talo-heptitol; alpha-sedoheptitol; beta-mannoheptitol; Volemitol

Database IDs

• CAS Number: 488-38-0
• PubChem SID: 162224454
• PubChem CID: 441439
• Chemspider ID: 390172
• Wikipedia Title: Volemitol

CALCULATED PROPERTIES

• Acid pKa: 12.4606085
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -4.360354
• LogD (pH = 7.4): -4.3603578
• Log P: -4.360354
• Molar Refractivity: 44.3661 cm^3
• Polarizability: 18.291237 Å^3
• Polar Surface Area: 141.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-153 °C