4-[(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 207443
• Molecular Formular: C30H31NO6
• Molecular Mass: 501.57024
• Monoisotopic Mass: 501.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C30H31NO6/c1-16-22-13-24-26(20-7-5-4-6-8-20)18(3)36-28(24)17(2)27(22)37-30(35)23(16)14-25(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: MWDQXUBXECBZDP-QSNACTPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263353
• PubChem CID: 1779761

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: 55.798805 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