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

• ChemBase ID: 137747
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: C1O[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)CO
• 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-/m1/s1
• InChIKey: DBGKIDGPXZLFEC-DBRKOABJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6S,7R)-4,7-bis(hydroxymethyl)-1,3-dioxepane-5,6-diol
• IUPAC Traditional name: (4R,5S,6S,7R)-4,7-bis(hydroxymethyl)-1,3-dioxepane-5,6-diol
• Synonyms: (4R,5S,6S,7R)-5,6-Dihydroxy-1,3-dioxepane-4,7-dimethanol; 2,5-O-Methylene-D-mannitol; (4R,5S,6S,7R)-5,6-二羟基-1,3-二氧杂环庚烷-4,7-二甲醇; 2,5-O-亚甲基-D-甘露醇

Database IDs

• CAS Number: 36566-49-1
• MDL Number: MFCD00003265
• Beilstein Number: 3338
• PubChem SID: 162232008
• PubChem CID: 99468

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

• Purity: 98%
• Empirical Formula (Hill Notation): C7H14O6