2,3,4,5,6,7-hexahydroxyheptanal

• ChemBase ID: 133956
• Molecular Formular: C7H14O7
• Molecular Mass: 210.18186
• Monoisotopic Mass: 210.07395279
• SMILES: C(C(C(C(C(C(C=O)O)O)O)O)O)O
• Canonical SMILES: OCC(C(C(C(C(C=O)O)O)O)O)O
• InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2
• InChIKey: YPZMPEPLWKRVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6,7-hexahydroxyheptanal
• IUPAC Traditional name: D-glycero-D-gulo-heptose
• Synonyms: D-Mannoheptose

Database IDs

• CAS Number: 7634-39-1
• MDL Number: MFCD00133228
• PubChem SID: 162228233; 24897129
• PubChem CID: 219662

CALCULATED PROPERTIES

• Acid pKa: 11.774828
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.1986957
• LogD (pH = 7.4): -4.198714
• Log P: -4.1986957
• Molar Refractivity: 43.3081 cm^3
• Polarizability: 17.76673 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99%