methyl 3-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoate

• ChemBase ID: 224387
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COC(=O)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H25NO6/c1-11-14(4)28-20-13(3)21-17(10-16(11)20)12(2)15(22(26)29-21)6-7-18(24)23-9-8-19(25)27-5/h10H,6-9H2,1-5H3,(H,23,24)
• InChIKey: CPLRXWGPHCJPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoate
• IUPAC Traditional name: methyl 3-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoate

Database IDs

• PubChem SID: 164280297
• PubChem CID: 51052341

CALCULATED PROPERTIES

• Acid pKa: 15.101228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7103508
• LogD (pH = 7.4): 2.7103512
• Log P: 2.7103512
• Molar Refractivity: 107.4003 cm^3
• Polarizability: 42.086735 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds