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

• ChemBase ID: 216792
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H28N2O7/c1-14-16-9-15-5-8-24(6-3-2-4-7-24)33-18(15)11-19(16)32-23(31)17(14)10-20(27)25-12-21(28)26-13-22(29)30/h9,11H,2-8,10,12-13H2,1H3,(H,25,27)(H,26,28)(H,29,30)
• InChIKey: BMXIAZFCVHZECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272702
• PubChem CID: 16406994

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.45835468
• LogD (pH = 7.4): -1.9029145
• Log P: 1.4418902
• Molar Refractivity: 117.3387 cm^3
• Polarizability: 45.49466 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds