5-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-8,8-dimethyl-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219019
• Molecular Formular: C30H28O7
• Molecular Mass: 500.53912
• Monoisotopic Mass: 500.18350324
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)c2cc(c(cc2)OC)OC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C30H28O7/c1-30(2)13-12-20-24(37-30)16-26(35-17-22(31)19-10-11-23(33-3)25(14-19)34-4)28-21(15-27(32)36-29(20)28)18-8-6-5-7-9-18/h5-11,14-16H,12-13,17H2,1-4H3
• InChIKey: HJGSUPMEJWSNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-8,8-dimethyl-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-8,8-dimethyl-4-phenyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164274929
• PubChem CID: 16408946

CALCULATED PROPERTIES

• Acid pKa: 16.71063
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9997044
• LogD (pH = 7.4): 4.9997044
• Log P: 4.9997044
• Molar Refractivity: 147.8234 cm^3
• Polarizability: 53.407337 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds