4-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid

• ChemBase ID: 220098
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(NCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C22H27NO6/c1-13-15(6-7-19(24)23-10-4-5-20(25)26)21(27)28-18-12-17-14(11-16(13)18)8-9-22(2,3)29-17/h11-12H,4-10H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: UBAKLUWDBBFINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid
• IUPAC Traditional name: 4-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164276008
• PubChem CID: 17571950

CALCULATED PROPERTIES

• Acid pKa: 4.381307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3426616
• LogD (pH = 7.4): -0.41082126
• Log P: 2.4915285
• Molar Refractivity: 106.7438 cm^3
• Polarizability: 41.27504 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds