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

• ChemBase ID: 224404
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COC(=O)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H23NO6/c1-11-10-27-19-13(3)20-16(9-15(11)19)12(2)14(21(25)28-20)5-6-17(23)22-8-7-18(24)26-4/h9-10H,5-8H2,1-4H3,(H,22,23)
• InChIKey: XMRNTMYTTBVTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280314
• PubChem CID: 51052358

CALCULATED PROPERTIES

• Acid pKa: 15.091466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5107894
• LogD (pH = 7.4): 2.51079
• Log P: 2.51079
• Molar Refractivity: 102.2506 cm^3
• Polarizability: 40.326557 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