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

• ChemBase ID: 181266
• Molecular Formular: C29H27ClO12
• Molecular Mass: 602.97048
• Monoisotopic Mass: 602.11910398
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1cc2c(c(cc(=O)o2)c2ccccc2)cc1Cl)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(Oc2cc3oc(=O)cc(c3cc2Cl)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H27ClO12/c1-14(31)36-13-24-26(37-15(2)32)27(38-16(3)33)28(39-17(4)34)29(42-24)41-23-12-22-20(10-21(23)30)19(11-25(35)40-22)18-8-6-5-7-9-18/h5-12,24,26-29H,13H2,1-4H3/t24-,26-,27+,28-,29?/m1/s1
• InChIKey: CDVBCDJCQLWGKB-OJHKMLFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237176
• PubChem CID: 16395167

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0134711
• LogD (pH = 7.4): 3.0134711
• Log P: 3.0134711
• Molar Refractivity: 150.6374 cm^3
• Polarizability: 56.906586 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds