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

• ChemBase ID: 217265
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCCCC(=O)O
• InChI: InChI=1S/C23H29NO6/c1-14-16-11-15-8-9-23(2,3)30-18(15)13-19(16)29-22(28)17(14)12-20(25)24-10-6-4-5-7-21(26)27/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: PUKKUYAJFPFOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273175
• PubChem CID: 8016656

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9254941
• LogD (pH = 7.4): 0.15372333
• Log P: 2.9360971
• Molar Refractivity: 111.3448 cm^3
• Polarizability: 43.108818 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds