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

• ChemBase ID: 192655
• Molecular Formular: C33H32O16
• Molecular Mass: 684.59758
• Monoisotopic Mass: 684.16903494
• SMILES: c1(=O)c2c(occ1c1ccc(OC3[C@H]([C@@H]([C@H]([C@@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc1)cc(cc2OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(Oc2ccc(cc2)c2coc3c(c2=O)c(OC(=O)C)cc(c3)OC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H32O16/c1-15(34)41-14-27-30(45-18(4)37)31(46-19(5)38)32(47-20(6)39)33(49-27)48-22-9-7-21(8-10-22)24-13-42-25-11-23(43-16(2)35)12-26(44-17(3)36)28(25)29(24)40/h7-13,27,30-33H,14H2,1-6H3/t27-,30-,31+,32-,33?/m0/s1
• InChIKey: QINULWUIRTUVTD-KVBBTWTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248565
• PubChem CID: 16397887

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.7449585
• LogD (pH = 7.4): 1.7449585
• Log P: 1.7449585
• Molar Refractivity: 158.7363 cm^3
• Polarizability: 63.96642 Å^3
• Polar Surface Area: 202.56 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds