(3R,4R,5S,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-ol

• ChemBase ID: 178915
• Molecular Formular: C27H30O5
• Molecular Mass: 434.5241
• Monoisotopic Mass: 434.20932406
• SMILES: [C@@H]1(C(O[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)C)O)OCc1ccccc1
• Canonical SMILES: C[C@@H]1OC(O)[C@@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H30O5/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3/t20-,24-,25+,26+,27?/m0/s1
• InChIKey: YRAQXZMHYZXWBZ-XXPOFYIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-ol
• IUPAC Traditional name: (3R,4R,5S,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-ol
• Synonyms: 6-Deoxy-2,3,4-tris-O-(phenylmethyl)-L-mannopyranose; 2,3,4-Tri-O-benzyl-L-rhamnopyranose

Database IDs

• CAS Number: 210426-02-1
• PubChem SID: 164234825
• PubChem CID: 10895363

CALCULATED PROPERTIES

• Acid pKa: 11.345758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.217169
• LogD (pH = 7.4): 5.2171206
• Log P: 5.21717
• Molar Refractivity: 122.4711 cm^3
• Polarizability: 48.740284 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; DMSO; Ether; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 86- 88°C