(4S,5S,6S,7S)-4,7-bis(hydroxymethyl)-1,3-dioxepane-5,6-diol

• ChemBase ID: 183272
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: [C@@H]1([C@@H]([C@@H](OCO[C@H]1CO)CO)O)O
• Canonical SMILES: OC[C@@H]1OCO[C@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C7H14O6/c8-1-4-6(10)7(11)5(2-9)13-3-12-4/h4-11H,1-3H2/t4-,5-,6+,7+/m0/s1
• InChIKey: DBGKIDGPXZLFEC-VWDOSNQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S,6S,7S)-4,7-bis(hydroxymethyl)-1,3-dioxepane-5,6-diol
• IUPAC Traditional name: (4S,5S,6S,7S)-4,7-bis(hydroxymethyl)-1,3-dioxepane-5,6-diol

Database IDs

• PubChem SID: 164239182
• PubChem CID: 7076052

CALCULATED PROPERTIES

• Acid pKa: 12.749054
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.50519
• LogD (pH = 7.4): -2.5051918
• Log P: -2.50519
• Molar Refractivity: 40.7465 cm^3
• Polarizability: 17.016506 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds