1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase ID: 219603
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCCC(C1)C(=O)O)c(=O)o2
• InChI: InChI=1S/C24H29NO7/c1-13-16(10-19(26)25-9-5-6-14(12-25)22(27)28)23(29)31-21-15-7-8-24(2,3)32-17(15)11-18(30-4)20(13)21/h11,14H,5-10,12H2,1-4H3,(H,27,28)
• InChIKey: IODXZCPYGKWGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164275513
• PubChem CID: 16409499

CALCULATED PROPERTIES

• Acid pKa: 3.8008568
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6369527
• LogD (pH = 7.4): -0.9236656
• Log P: 2.3383255
• Molar Refractivity: 116.1916 cm^3
• Polarizability: 44.936466 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds