4-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)ethyl]phenyl acetate

• ChemBase ID: 219252
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1ccc(OC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C27H29NO6/c1-16-21-13-19-9-11-27(3,4)34-23(19)15-24(21)33-26(31)22(16)14-25(30)28-12-10-18-5-7-20(8-6-18)32-17(2)29/h5-8,13,15H,9-12,14H2,1-4H3,(H,28,30)
• InChIKey: WJQVILUIWSLJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)ethyl]phenyl acetate
• IUPAC Traditional name: 4-[2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)ethyl]phenyl acetate

Database IDs

• PubChem SID: 164275162
• PubChem CID: 16409167

CALCULATED PROPERTIES

• Acid pKa: 14.671935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.663698
• LogD (pH = 7.4): 3.663698
• Log P: 3.663698
• Molar Refractivity: 127.1038 cm^3
• Polarizability: 49.221413 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds