4-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 204561
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC1CC[C@H](C(=O)O)CC1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C24H27NO6/c1-12-8-18-21(22-20(12)13(2)11-30-22)14(3)17(24(29)31-18)9-19(26)25-10-15-4-6-16(7-5-15)23(27)28/h8,11,15-16H,4-7,9-10H2,1-3H3,(H,25,26)(H,27,28)/t15?,16-
• InChIKey: QTJWGRRPYOHVJD-CXIWYSOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164260471
• PubChem CID: 1769063

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4740176
• LogD (pH = 7.4): 0.7084345
• Log P: 3.542359
• Molar Refractivity: 114.0814 cm^3
• Polarizability: 44.866985 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