(2S)-2-(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: 219372
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N[C@H](C(=O)O)C)c(=O)o2
• InChI: InChI=1S/C21H25NO7/c1-10-13(8-16(23)22-11(2)19(24)25)20(26)28-18-12-6-7-21(3,4)29-14(12)9-15(27-5)17(10)18/h9,11H,6-8H2,1-5H3,(H,22,23)(H,24,25)/t11-/m0/s1
• InChIKey: MWLZBPRTRQGZCY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(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: (2S)-2-(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: 164275282
• PubChem CID: 16409277

CALCULATED PROPERTIES

• Acid pKa: 3.0598443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47536156
• LogD (pH = 7.4): -1.5346636
• Log P: 1.9323789
• Molar Refractivity: 103.6455 cm^3
• Polarizability: 40.159557 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds