(2S,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate

• ChemBase ID: 174544
• Molecular Formular: C41H38O11
• Molecular Mass: 706.73382
• Monoisotopic Mass: 706.24141204
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C41H38O11/c1-25-22-36(45)51-34-23-32(20-21-33(25)34)50-40-39(49-28(4)44)38(48-27(3)43)37(47-26(2)42)35(52-40)24-46-41(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-23,35,37-40H,24H2,1-4H3/t35-,37-,38+,39-,40-/m1/s1
• InChIKey: UHSAODFMAFXSFG-HRSAFRLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-[(4-methyl-2-oxochromen-7-yl)oxy]-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate
• Synonyms: 4-Methyl-7-[[2,3,4-tri-O-acetyl-6-O-(triphenylmethyl)-β-D-glucopyranosyl]oxy]-2H-1-benzopyran-2-one; 4'-Methylumbelliferyl 2,3,4,-Tri-O-acetyl-6-O-trityl-β-D-glucopyranoside

Database IDs

• CAS Number: 937018-35-4
• PubChem SID: 164230454
• PubChem CID: 16126094

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.6345787
• LogD (pH = 7.4): 6.6345787
• Log P: 6.6345787
• Molar Refractivity: 187.2118 cm^3
• Polarizability: 73.89859 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false