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

• ChemBase ID: 219923
• Molecular Formular: C27H34N2O7
• Molecular Mass: 498.56806
• Monoisotopic Mass: 498.23660144
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NC(C(=O)NCC(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C27H34N2O7/c1-3-7-20(25(33)28-15-24(31)32)29-23(30)13-19-16(2)18-12-17-8-11-27(9-5-4-6-10-27)36-21(17)14-22(18)35-26(19)34/h12,14,20H,3-11,13,15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)
• InChIKey: WJTSOUYLZPBWJZ-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)pentanamido]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)pentanamido]acetic acid

Database IDs

• PubChem SID: 164275833
• PubChem CID: 17571792

CALCULATED PROPERTIES

• Acid pKa: 3.8584073
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.331937
• LogD (pH = 7.4): -0.256843
• Log P: 2.9777455
• Molar Refractivity: 130.9576 cm^3
• Polarizability: 50.987724 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds