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

• ChemBase ID: 216568
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NCC(=O)O
• InChI: InChI=1S/C22H25NO6/c1-13-15-9-14-5-8-22(6-3-2-4-7-22)29-17(14)11-18(15)28-21(27)16(13)10-19(24)23-12-20(25)26/h9,11H,2-8,10,12H2,1H3,(H,23,24)(H,25,26)
• InChIKey: BTTNSQRWSRVNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272478
• PubChem CID: 8016196

CALCULATED PROPERTIES

• Acid pKa: 3.2460492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31324694
• LogD (pH = 7.4): -0.8898075
• Log P: 2.5471735
• Molar Refractivity: 104.5352 cm^3
• Polarizability: 40.558136 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds