2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 199272
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO6/c1-5-6-16(20(24)25)22-19(23)8-15-11(3)14-7-13-10(2)12(4)27-17(13)9-18(14)28-21(15)26/h7,9,16H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: IQNFKLXOJMZJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255182
• PubChem CID: 3827747

CALCULATED PROPERTIES

• Acid pKa: 3.487103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9012363
• LogD (pH = 7.4): -0.47388804
• Log P: 2.9053097
• Molar Refractivity: 101.9085 cm^3
• Polarizability: 40.0753 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds