(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

• ChemBase ID: 304293
• Molecular Formular: C15H22O9
• Molecular Mass: 346.32978
• Monoisotopic Mass: 346.12638228
• SMILES: [C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)Oc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1
• InChIKey: NBLLRWANAFOKON-ZHZXCYKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
• Synonyms: Antiarol glucoside; Koaburaside monomethyl ether

Database IDs

• CAS Number: 41514-64-1

CALCULATED PROPERTIES

• Acid pKa: 12.200138
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.0714015
• LogD (pH = 7.4): -1.0714083
• Log P: -1.0714014
• Molar Refractivity: 79.5729 cm^3
• Polarizability: 32.283184 Å^3
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder