(1'R,2S,2'R)-2'-(2,5-dimethoxyphenyl)-1'-(3-methoxybenzoyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 203816
• Molecular Formular: C36H29NO6
• Molecular Mass: 571.61856
• Monoisotopic Mass: 571.19948765
• SMILES: [C@@]12(C3N([C@H]([C@@H]1c1c(ccc(c1)OC)OC)C(=O)c1cc(OC)ccc1)c1c(C=C3)cccc1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1cc(OC)ccc1OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C36H29NO6/c1-41-23-11-8-10-22(19-23)33(38)32-31(27-20-24(42-2)16-17-29(27)43-3)36(34(39)25-12-5-6-13-26(25)35(36)40)30-18-15-21-9-4-7-14-28(21)37(30)32/h4-20,30-32H,1-3H3/t30?,31-,32+/m0/s1
• InChIKey: ALAJBVIRGKZBGY-XXWVNBFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R)-2'-(2,5-dimethoxyphenyl)-1'-(3-methoxybenzoyl)-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,2S,2'R)-2'-(2,5-dimethoxyphenyl)-1'-(3-methoxybenzoyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164259726
• PubChem CID: 16400948

CALCULATED PROPERTIES

• Acid pKa: 13.702241
• 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: 62.1739 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