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

• ChemBase ID: 217543
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C25H29NO6/c1-15-17-12-16-7-10-25(8-3-2-4-9-25)32-20(16)14-21(17)31-24(30)18(15)13-22(27)26-11-5-6-19(26)23(28)29/h12,14,19H,2-11,13H2,1H3,(H,28,29)/t19-/m0/s1
• InChIKey: ZEDKADHDPNMBPM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273453
• PubChem CID: 16407548

CALCULATED PROPERTIES

• Acid pKa: 3.348196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2515762
• LogD (pH = 7.4): -0.026834987
• Log P: 3.3886034
• Molar Refractivity: 116.7182 cm^3
• Polarizability: 45.340385 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds