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

• ChemBase ID: 219304
• Molecular Formular: C22H27NO7
• Molecular Mass: 417.45228
• Monoisotopic Mass: 417.17875221
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(C(=O)O)CC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H27NO7/c1-6-14(20(25)26)23-17(24)9-13-11(2)18-16(28-5)10-15-12(19(18)29-21(13)27)7-8-22(3,4)30-15/h10,14H,6-9H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: UCBHWOZFOOEZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275214
• PubChem CID: 16409214

CALCULATED PROPERTIES

• Acid pKa: 3.1469371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.12792145
• LogD (pH = 7.4): -0.99941844
• Log P: 2.4549015
• Molar Refractivity: 108.1695 cm^3
• Polarizability: 41.989346 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds