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

• ChemBase ID: 122589
• Molecular Formular: C21H24O5
• Molecular Mass: 356.41226
• Monoisotopic Mass: 356.16237387
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C21H24O5/c1-13-15(5-6-19(22)23)20(24)25-18-12-17-14(11-16(13)18)7-10-21(26-17)8-3-2-4-9-21/h11-12H,2-10H2,1H3,(H,22,23)
• InChIKey: JNHJEIRJDUJQTH-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}propanoic acid
• IUPAC Traditional name: 3-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanoic acid
• Synonyms: 3-(6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)propanoic acid

Database IDs

• PubChem SID: 162216942
• PubChem CID: 4839675

CALCULATED PROPERTIES

• Acid pKa: 3.6914155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2899253
• LogD (pH = 7.4): 0.7881139
• Log P: 4.0970254
• Molar Refractivity: 96.3327 cm^3
• Polarizability: 37.46584 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds