4-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 201728
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-11-10-27-19-13(3)20-16(9-15(11)19)12(2)14(21(26)28-20)6-7-17(23)22-8-4-5-18(24)25/h9-10H,4-8H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: LNNJXERVJPEENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: 4-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164257638
• PubChem CID: 1761532

CALCULATED PROPERTIES

• Acid pKa: 4.381307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5046902
• LogD (pH = 7.4): -0.24879268
• Log P: 2.653557
• Molar Refractivity: 102.2365 cm^3
• Polarizability: 40.077957 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds