(1'R,2S,2'R)-1'-acetyl-2'-(2,5-dimethoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

• ChemBase ID: 203905
• Molecular Formular: C32H27NO7
• Molecular Mass: 537.55928
• Monoisotopic Mass: 537.17875221
• SMILES: [C@@]12(C3N([C@H]([C@@H]1c1c(ccc(c1)OC)OC)C(=O)C)c1c(OC(=O)C)cccc1C=C3)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COc1ccc(c(c1)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2c(ccc1)OC(=O)C)OC
• InChI: InChI=1S/C32H27NO7/c1-17(34)28-27(23-16-20(38-3)13-14-24(23)39-4)32(30(36)21-9-5-6-10-22(21)31(32)37)26-15-12-19-8-7-11-25(40-18(2)35)29(19)33(26)28/h5-16,26-28H,1-4H3/t26?,27-,28-/m0/s1
• InChIKey: KEZTYXUHQZMREF-UWDVWBIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R)-1'-acetyl-2'-(2,5-dimethoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate
• IUPAC Traditional name: (1'R,2S,2'R)-1'-acetyl-2'-(2,5-dimethoxyphenyl)-1,3-dioxo-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

Database IDs

• PubChem SID: 164259815
• PubChem CID: 16400998

CALCULATED PROPERTIES

• Acid pKa: 18.359732
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.3798485
• LogD (pH = 7.4): 4.3798485
• Log P: 4.3798485
• Molar Refractivity: 148.4577 cm^3
• Polarizability: 56.36768 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds