(1r,4r)-4-[(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 216261
• Molecular Formular: C28H35NO6
• Molecular Mass: 481.5806
• Monoisotopic Mass: 481.24643785
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H35NO6/c1-17-21-13-20-9-12-28(10-3-2-4-11-28)35-23(20)15-24(21)34-27(33)22(17)14-25(30)29-16-18-5-7-19(8-6-18)26(31)32/h13,15,18-19H,2-12,14,16H2,1H3,(H,29,30)(H,31,32)/t18-,19-
• InChIKey: YUAKFYVAOOFLLO-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164272171
• PubChem CID: 16406665

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3378766
• LogD (pH = 7.4): 1.5722935
• Log P: 4.406218
• Molar Refractivity: 130.4355 cm^3
• Polarizability: 50.84613 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds