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

• ChemBase ID: 216386
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NC1CC1
• InChI: InChI=1S/C23H27NO4/c1-14-17-11-15-7-10-23(8-3-2-4-9-23)28-19(15)13-20(17)27-22(26)18(14)12-21(25)24-16-5-6-16/h11,13,16H,2-10,12H2,1H3,(H,24,25)
• InChIKey: CZMFWKCVSRPRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272296
• PubChem CID: 8016066

CALCULATED PROPERTIES

• Acid pKa: 14.61963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5347548
• LogD (pH = 7.4): 3.5347548
• Log P: 3.5347548
• Molar Refractivity: 105.6618 cm^3
• Polarizability: 41.104294 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds