(3R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-one

• ChemBase ID: 110241
• Molecular Formular: C7H12O7
• Molecular Mass: 208.16598
• Monoisotopic Mass: 208.05830272
• SMILES: OC[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]([C@H]1OC(=O)[C@@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C7H12O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3-,4-,5-,6-/m1/s1
• InChIKey: SUNCWTXGGFSVJR-QZABAPFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-one
• IUPAC Traditional name: (3R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-one
• Synonyms: α-GLUCOHEPTONIC LACTONE, REAGENT GRADE

Database IDs

• CAS Number: 3063-04-5
• EC Number: 221-307-8
• PubChem SID: 162095935
• PubChem CID: 102367

CALCULATED PROPERTIES

• Acid pKa: 11.60933
• 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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: REAGENT

DETAILS

MP Biomedicals - 05214221

MP Biomedicals Rare Chemical collection