2,3,4,5,6-pentahydroxycyclohexan-1-one

• ChemBase ID: 132053
• Molecular Formular: C6H10O6
• Molecular Mass: 178.14
• Monoisotopic Mass: 178.04773804
• SMILES: C1(C(C(C(=O)C(C1O)O)O)O)O
• Canonical SMILES: OC1C(O)C(O)C(C(=O)C1O)O
• InChI: InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H
• InChIKey: VYEGBDHSGHXOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxycyclohexan-1-one
• IUPAC Traditional name: 2,3,4,5,6-pentahydroxycyclohexan-1-one
• Synonyms: 2,3,4,6/5-Pentahydroxycyclohexanone; (±)-epi-Inosose-2

Database IDs

• CAS Number: 6623-68-3
• MDL Number: MFCD00070065
• PubChem SID: 162226330
• PubChem CID: 452

CALCULATED PROPERTIES

• Acid pKa: 8.783809
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.1670592
• LogD (pH = 7.4): -3.184406
• Log P: -3.1668334
• Molar Refractivity: 35.0083 cm^3
• Polarizability: 14.570128 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter