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

• ChemBase ID: 205814
• Molecular Formular: C30H31NO6
• Molecular Mass: 501.57024
• Monoisotopic Mass: 501.21513772
• SMILES: c12c3c(c(c(=O)oc3cc(c1c(c(o2)C)c1ccccc1)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)c1ccccc1)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C30H31NO6/c1-16-13-23-26(28-25(16)27(18(3)36-28)20-7-5-4-6-8-20)17(2)22(30(35)37-23)14-24(32)31-15-19-9-11-21(12-10-19)29(33)34/h4-8,13,19,21H,9-12,14-15H2,1-3H3,(H,31,32)(H,33,34)/t19?,21-
• InChIKey: NOFFKFLLEAPNIZ-QSNACTPISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261724
• PubChem CID: 1774984

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8073828
• LogD (pH = 7.4): 2.0417998
• Log P: 4.8757243
• Molar Refractivity: 139.3261 cm^3
• Polarizability: 55.80006 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds