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

• ChemBase ID: 201375
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CC[C@H](C(=O)O)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NCC1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C26H31NO6/c1-13-16(4)32-23-15(3)24-21(11-20(13)23)14(2)19(26(31)33-24)9-10-22(28)27-12-17-5-7-18(8-6-17)25(29)30/h11,17-18H,5-10,12H2,1-4H3,(H,27,28)(H,29,30)/t17?,18-
• InChIKey: LVXGINRSYCBQFW-WEBLMRDCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257285
• PubChem CID: 1759712

CALCULATED PROPERTIES

• Acid pKa: 4.41661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0701916
• LogD (pH = 7.4): 1.3113314
• Log P: 4.186489
• Molar Refractivity: 123.8321 cm^3
• Polarizability: 48.465046 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds