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

• ChemBase ID: 219590
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCOC(=O)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCOC(=O)C)c(=O)o2
• InChI: InChI=1S/C23H29NO7/c1-13-15(6-7-19(26)24-10-11-29-14(2)25)22(27)30-21-16-8-9-23(3,4)31-17(16)12-18(28-5)20(13)21/h12H,6-11H2,1-5H3,(H,24,26)
• InChIKey: NWGVSVXTKDQJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275500
• PubChem CID: 16409487

CALCULATED PROPERTIES

• Acid pKa: 14.91666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.081223
• LogD (pH = 7.4): 2.0812235
• Log P: 2.0812235
• Molar Refractivity: 113.1118 cm^3
• Polarizability: 44.0652 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds