4-[2-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamido)ethyl]phenyl acetate

• ChemBase ID: 219594
• Molecular Formular: C29H33NO7
• Molecular Mass: 507.57482
• Monoisotopic Mass: 507.2257024
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1ccc(OC(=O)C)cc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCc1ccc(cc1)OC(=O)C)c(=O)o2
• InChI: InChI=1S/C29H33NO7/c1-17-21(10-11-25(32)30-15-13-19-6-8-20(9-7-19)35-18(2)31)28(33)36-27-22-12-14-29(3,4)37-23(22)16-24(34-5)26(17)27/h6-9,16H,10-15H2,1-5H3,(H,30,32)
• InChIKey: IJILDPSKIHREMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamido)ethyl]phenyl acetate
• IUPAC Traditional name: 4-[2-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamido)ethyl]phenyl acetate

Database IDs

• PubChem SID: 164275504
• PubChem CID: 16409491

CALCULATED PROPERTIES

• Acid pKa: 15.036376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.950595
• LogD (pH = 7.4): 3.9505954
• Log P: 3.9505954
• Molar Refractivity: 138.168 cm^3
• Polarizability: 53.59322 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds