3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 196604
• Molecular Formular: C27H24O9
• Molecular Mass: 492.47406
• Monoisotopic Mass: 492.14203235
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1OC)C
• InChI: InChI=1S/C27H24O9/c1-15-25(36-20-9-7-6-8-19(20)30-2)24(28)18-11-10-17(14-21(18)34-15)35-27(29)16-12-22(31-3)26(33-5)23(13-16)32-4/h6-14H,1-5H3
• InChIKey: LUGNPYCHQFJVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164252514
• PubChem CID: 1749225

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.459332
• LogD (pH = 7.4): 4.459332
• Log P: 4.459332
• Molar Refractivity: 130.9902 cm^3
• Polarizability: 49.99279 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds