(3R,4S,5S)-3,4-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]oxolan-2-one

• ChemBase ID: 137628
• Molecular Formular: C7H12O7
• Molecular Mass: 208.16598
• Monoisotopic Mass: 208.05830272
• SMILES: C([C@H]([C@@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@@H]1OC(=O)[C@@H]([C@@H]1O)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/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: VIVCRCODGMFTFY-PHYPRBDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S)-3,4-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]oxolan-2-one
• IUPAC Traditional name: (3R,4S,5S)-3,4-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]oxolan-2-one
• Synonyms: D-Glycero-L-manno-Heptonic γ-lactone; D-甘油-L-甘露庚糖酸γ-内酯

Database IDs

• CAS Number: 22404-04-2
• EC Number: 244-960-0
• MDL Number: MFCD00064330
• PubChem SID: 162231890
• PubChem CID: 89696

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Empirical Formula (Hill Notation): C7H12O7