3,4-dihydroxy-5-(1,2,3-trihydroxypropyl)oxolan-2-one

• ChemBase ID: 104002
• Molecular Formular: C7H12O7
• Molecular Mass: 208.16598
• Monoisotopic Mass: 208.05830272
• SMILES: OCC(O)C(O)C1OC(=O)C(O)C1O
• Canonical SMILES: OCC(C(C1OC(=O)C(C1O)O)O)O
• InChI: InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2
• InChIKey: VIVCRCODGMFTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-5-(1,2,3-trihydroxypropyl)oxolan-2-one
• IUPAC Traditional name: 3,4-dihydroxy-5-(1,2,3-trihydroxypropyl)oxolan-2-one
• Synonyms: α-D-Glucoheptonic β-lactone, D-Glycero-D-guloheptono-β-lactone; D-GLUCOHEPTONO-1,4-LACTONE

Database IDs

• CAS Number: 79703-26-7
• EC Number: 201-929-6
• PubChem SID: 162091386
• PubChem CID: 78942

CALCULATED PROPERTIES

• Acid pKa: 11.607878
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.3756084
• LogD (pH = 7.4): -3.375635
• Log P: -3.3756082
• Molar Refractivity: 40.7413 cm^3
• Polarizability: 17.148533 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02153927

Crystalline