1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-2-carboxylic acid

• ChemBase ID: 201484
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C(C(=O)O)CCCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H25NO6/c1-12-11-29-20-14(3)21-17(10-16(12)20)13(2)15(23(28)30-21)7-8-19(25)24-9-5-4-6-18(24)22(26)27/h10-11,18H,4-9H2,1-3H3,(H,26,27)
• InChIKey: CCSSXUDVOBZNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-2-carboxylic acid

Database IDs

• PubChem SID: 164257394
• PubChem CID: 5144210

CALCULATED PROPERTIES

• Acid pKa: 3.5001843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4223005
• LogD (pH = 7.4): 0.03852555
• Log P: 3.4138818
• Molar Refractivity: 109.5661 cm^3
• Polarizability: 43.029568 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds