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

• ChemBase ID: 212957
• Molecular Formular: C25H27ClO12
• Molecular Mass: 554.92768
• Monoisotopic Mass: 554.11910398
• SMILES: [C@H]1([C@H]([C@H]([C@@H](O[C@@H]1Oc1cc2c(c(cc(=O)o2)CC)cc1Cl)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(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/C25H27ClO12/c1-6-15-7-21(31)36-18-9-19(17(26)8-16(15)18)37-25-24(35-14(5)30)23(34-13(4)29)22(33-12(3)28)20(38-25)10-32-11(2)27/h7-9,20,22-25H,6,10H2,1-5H3/t20-,22-,23-,24+,25-/m0/s1
• InChIKey: HYVXPHGGLPRFAX-DQGGMIFGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268867
• PubChem CID: 71753253

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3242357
• LogD (pH = 7.4): 2.3242357
• Log P: 2.3242357
• Molar Refractivity: 125.9677 cm^3
• Polarizability: 51.09411 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