4-[(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 199598
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H25NO6/c1-12-11-29-19-9-20-17(7-16(12)19)13(2)18(23(28)30-20)8-21(25)24-10-14-3-5-15(6-4-14)22(26)27/h7,9,11,14-15H,3-6,8,10H2,1-2H3,(H,24,25)(H,26,27)/t14?,15-
• InChIKey: BYSXGMOTKBJMMU-ZVGHLENZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164255508
• PubChem CID: 1804043

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9605962
• LogD (pH = 7.4): 0.19501314
• Log P: 3.0289376
• Molar Refractivity: 109.0402 cm^3
• Polarizability: 43.103554 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds