5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-3-yl acetate

• ChemBase ID: 184010
• Molecular Formular: C25H20O12
• Molecular Mass: 512.4191
• Monoisotopic Mass: 512.09547608
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)OC(=O)C)OC(=O)C)c1cc(c(OC(=O)C)cc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3
• InChIKey: JQUHMSXLZZWRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-3-yl acetate
• IUPAC Traditional name: 5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-3-yl acetate

Database IDs

• PubChem SID: 164239920
• PubChem CID: 14005

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.060431
• LogD (pH = 7.4): 1.060431
• Log P: 1.060431
• Molar Refractivity: 122.6197 cm^3
• Polarizability: 47.675507 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds