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

• ChemBase ID: 59770
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C20H22O5/c1-12-14-9-13-5-8-20(6-3-2-4-7-20)25-16(13)11-17(14)24-19(23)15(12)10-18(21)22/h9,11H,2-8,10H2,1H3,(H,21,22)
• InChIKey: DNRIWPCBIREDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetic acid
• IUPAC Traditional name: 6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-ylacetic acid
• Synonyms: (6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohex ane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid; 2-(6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid

Database IDs

• MDL Number: MFCD06768838
• PubChem SID: 162064533
• PubChem CID: 4967259

CALCULATED PROPERTIES

• Acid pKa: 3.6250565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7812762
• LogD (pH = 7.4): 0.31832597
• Log P: 3.6524568
• Molar Refractivity: 91.7317 cm^3
• Polarizability: 35.629784 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds