(1'R,2R,2'R)-1'-acetyl-2'-(3,4,5-trimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 199588
• Molecular Formular: C31H27NO6
• Molecular Mass: 509.54918
• Monoisotopic Mass: 509.18383759
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(c(c(c2)OC)OC)OC)C(=O)C)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C31H27NO6/c1-17(33)27-26(19-15-23(36-2)28(38-4)24(16-19)37-3)31(29(34)20-10-6-7-11-21(20)30(31)35)25-14-13-18-9-5-8-12-22(18)32(25)27/h5-16,25-27H,1-4H3/t25?,26-,27-/m0/s1
• InChIKey: XBRBDPQLQNRWRF-DCYPJBMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-acetyl-2'-(3,4,5-trimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC Traditional name: (1'R,2R,2'R)-1'-acetyl-2'-(3,4,5-trimethoxyphenyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164255498
• PubChem CID: 16399432

CALCULATED PROPERTIES

• Acid pKa: 18.4439
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.6149163
• LogD (pH = 7.4): 4.6149163
• Log P: 4.6149163
• Molar Refractivity: 143.7885 cm^3
• Polarizability: 54.450016 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds