3-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 217651
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCC(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-13-8-12-4-6-20(2,3)27-15(12)10-16(13)26-19(25)14(11)9-17(22)21-7-5-18(23)24/h8,10H,4-7,9H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: OXJFHPOCYUFVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164273561
• PubChem CID: 16407650

CALCULATED PROPERTIES

• Acid pKa: 3.8016224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.057669133
• LogD (pH = 7.4): -1.5033386
• Log P: 1.7582988
• Molar Refractivity: 97.3878 cm^3
• Polarizability: 37.610397 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds