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

• ChemBase ID: 217842
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H31NO6/c1-14(2)22(23(28)29)26-21(27)12-18-15(3)17-11-16-7-10-25(8-5-4-6-9-25)32-19(16)13-20(17)31-24(18)30/h11,13-14,22H,4-10,12H2,1-3H3,(H,26,27)(H,28,29)/t22-/m0/s1
• InChIKey: XXDQWHTWMFHMTN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273752
• PubChem CID: 16407833

CALCULATED PROPERTIES

• Acid pKa: 3.4508445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9645504
• LogD (pH = 7.4): 0.6139402
• Log P: 4.0034328
• Molar Refractivity: 118.0247 cm^3
• Polarizability: 46.0592 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds