3-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 219630
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCC(=O)O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCC(=O)O)c(=O)o2
• InChI: InChI=1S/C21H25NO7/c1-11-13(9-16(23)22-8-6-17(24)25)20(26)28-19-12-5-7-21(2,3)29-14(12)10-15(27-4)18(11)19/h10H,5-9H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: PRIZDANQCQOLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164275540
• PubChem CID: 16409524

CALCULATED PROPERTIES

• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6930323
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.20491211
• LogD (pH = 7.4): -1.7076403
• Log P: 1.6006274
• Molar Refractivity: 103.851 cm^3
• Polarizability: 40.159557 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds