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

• ChemBase ID: 207539
• Molecular Formular: C31H33NO6
• Molecular Mass: 515.59682
• Monoisotopic Mass: 515.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CC[C@H](C(=O)O)CC1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C31H33NO6/c1-17-23(13-14-26(33)32-16-20-9-11-22(12-10-20)30(34)35)31(36)38-28-18(2)29-25(15-24(17)28)27(19(3)37-29)21-7-5-4-6-8-21/h4-8,15,20,22H,9-14,16H2,1-3H3,(H,32,33)(H,34,35)/t20?,22-
• InChIKey: XXRFBTFJAIJSEJ-HVTIJUPFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263449
• PubChem CID: 1780044

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2039957
• LogD (pH = 7.4): 2.4451354
• Log P: 5.320293
• Molar Refractivity: 143.9271 cm^3
• Polarizability: 57.641975 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds