[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 211711
• Molecular Formular: C30H30O13
• Molecular Mass: 598.5514
• Monoisotopic Mass: 598.16864102
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C30H30O13/c1-15(31)37-14-25-27(38-16(2)32)28(39-17(3)33)29(40-18(4)34)30(43-25)41-21-10-11-22-23(13-26(35)42-24(22)12-21)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3/t25-,27-,28+,29-,30-/m1/s1
• InChIKey: NLTZHTNYGKGSQR-LXRLAABLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164267621
• PubChem CID: 16404029

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.2517552
• LogD (pH = 7.4): 2.2517552
• Log P: 2.2517552
• Molar Refractivity: 152.2958 cm^3
• Polarizability: 57.50237 Å^3
• Polar Surface Area: 159.19 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds