6-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]hexanoic acid

• ChemBase ID: 191269
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)NCCCCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C23H29NO6/c1-14-12-18(29-15(2)22(27)24-11-7-3-4-10-20(25)26)21-16-8-5-6-9-17(16)23(28)30-19(21)13-14/h12-13,15H,3-11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: QOENJMDYUFRMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164247179
• PubChem CID: 4669421

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3041737
• LogD (pH = 7.4): 0.5874183
• Log P: 3.6157417
• Molar Refractivity: 111.1303 cm^3
• Polarizability: 43.111134 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds