(3S,4S,6R)-6-methyloxane-2,3,4,5-tetrol

• ChemBase ID: 214872
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: [C@@H]1([C@H](C([C@H](OC1O)C)O)O)O
• Canonical SMILES: OC1[C@@H](C)OC([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3?,4+,5+,6?/m1/s1
• InChIKey: SHZGCJCMOBCMKK-RKNWGUTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,6R)-6-methyloxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3S,4S,6R)-6-methyloxane-2,3,4,5-tetrol

Database IDs

• PubChem SID: 164270782
• PubChem CID: 16405538

CALCULATED PROPERTIES

• Acid pKa: 11.30218
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8856299
• LogD (pH = 7.4): -1.8856835
• Log P: -1.8856293
• Molar Refractivity: 34.3797 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds