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

• ChemBase ID: 200727
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC[C@@H]1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H29NO6/c1-13-12-31-22-15(3)23-20(10-19(13)22)14(2)18(25(30)32-23)8-9-21(27)26-11-16-4-6-17(7-5-16)24(28)29/h10,12,16-17H,4-9,11H2,1-3H3,(H,26,27)(H,28,29)/t16-,17-
• InChIKey: FWLLEWNFSNSKFX-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256637
• PubChem CID: 1758746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8706303
• LogD (pH = 7.4): 1.1117702
• Log P: 3.9869277
• Molar Refractivity: 118.6824 cm^3
• Polarizability: 46.704098 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.4166093

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds