(1'R,2R,2'R)-1'-benzoyl-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: 199099
• Molecular Formular: C36H29NO6
• Molecular Mass: 571.61856
• Monoisotopic Mass: 571.19948765
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(c(c(c2)OC)OC)OC)C(=O)c2ccccc2)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C36H29NO6/c1-41-27-19-23(20-28(42-2)33(27)43-3)30-31(32(38)22-12-5-4-6-13-22)37-26-16-10-7-11-21(26)17-18-29(37)36(30)34(39)24-14-8-9-15-25(24)35(36)40/h4-20,29-31H,1-3H3/t29?,30-,31+/m0/s1
• InChIKey: BQTIQHYWWSOKNY-CJZYSFCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-benzoyl-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'-benzoyl-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: 164255009
• PubChem CID: 16399330

CALCULATED PROPERTIES

• Acid pKa: 14.300644
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.03953
• LogD (pH = 7.4): 6.03953
• Log P: 6.03953
• Molar Refractivity: 164.0545 cm^3
• Polarizability: 62.178074 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds