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

• ChemBase ID: 220708
• Molecular Formular: C25H31NO6S
• Molecular Mass: 473.58174
• Monoisotopic Mass: 473.18720872
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C25H31NO6S/c1-15-17-12-16-6-10-25(8-4-3-5-9-25)32-20(16)14-21(17)31-24(30)18(15)13-22(27)26-19(23(28)29)7-11-33-2/h12,14,19H,3-11,13H2,1-2H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: QCIRGEIYCQXWBQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276618
• PubChem CID: 42506724

CALCULATED PROPERTIES

• Acid pKa: 3.4429162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7208827
• LogD (pH = 7.4): 0.37570408
• Log P: 3.7673662
• Molar Refractivity: 126.1178 cm^3
• Polarizability: 49.12411 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds