3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(propan-2-yl)propanamide

• ChemBase ID: 224632
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)C
• InChI: InChI=1S/C24H31NO4/c1-15(2)25-22(26)8-7-18-16(3)19-13-17-9-12-24(10-5-4-6-11-24)29-20(17)14-21(19)28-23(18)27/h13-15H,4-12H2,1-3H3,(H,25,26)
• InChIKey: JOLIRZBYIWKEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280542
• PubChem CID: 52905162

CALCULATED PROPERTIES

• Acid pKa: 15.144936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.287141
• LogD (pH = 7.4): 4.287142
• Log P: 4.287142
• Molar Refractivity: 112.219 cm^3
• Polarizability: 43.66978 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds