(2S)-1-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 216677
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O)C
• InChI: InChI=1S/C23H27NO6/c1-13(2)9-11-29-19-8-7-16-14(3)17(23(28)30-21(16)15(19)4)12-20(25)24-10-5-6-18(24)22(26)27/h7-9,18H,5-6,10-12H2,1-4H3,(H,26,27)/t18-/m0/s1
• InChIKey: HBICPBGXMYDRNB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164272587
• PubChem CID: 11920947

CALCULATED PROPERTIES

• Molar Refractivity: 112.0632 cm^3
• Polarizability: 42.865417 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3652053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93496376
• LogD (pH = 7.4): -0.35567686
• Log P: 3.0557745

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds