(2R,3R,4S,5R,6S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-6-(2-nitrophenoxy)oxane-3,4,5-triol

• ChemBase ID: 175161
• Molecular Formular: C33H33NO10
• Molecular Mass: 603.61582
• Monoisotopic Mass: 603.21044626
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)Oc1c(cccc1)[N+](=O)[O-])O)O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C33H33NO10/c1-40-24-16-12-22(13-17-24)33(21-8-4-3-5-9-21,23-14-18-25(41-2)19-15-23)42-20-28-29(35)30(36)31(37)32(44-28)43-27-11-7-6-10-26(27)34(38)39/h3-19,28-32,35-37H,20H2,1-2H3/t28-,29+,30+,31-,32-/m1/s1
• InChIKey: ZSXITDFCUKKDPF-UNKWROQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-6-(2-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R,6S)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-6-(2-nitrophenoxy)oxane-3,4,5-triol
• Synonyms: 2-Nitrophenyl-6-O-dimethoxytrityl-β-D-galactopyranoside

Database IDs

• PubChem SID: 164231071
• PubChem CID: 71751034

CALCULATED PROPERTIES

• Acid pKa: 12.201749
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 4.8263354
• LogD (pH = 7.4): 4.8263288
• Log P: 4.826336
• Molar Refractivity: 160.2358 cm^3
• Polarizability: 62.11532 Å^3
• Polar Surface Area: 152.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid