methyl (1'R,2S,2'R)-1,3-dioxo-2'-(2,3,4-trimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

• ChemBase ID: 206081
• Molecular Formular: C31H27NO7
• Molecular Mass: 525.54858
• Monoisotopic Mass: 525.17875221
• SMILES: [C@@]12(C3N([C@H]([C@@H]1c1c(c(c(cc1)OC)OC)OC)C(=O)OC)c1c(C=C3)cccc1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COC(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1ccc(c(c1OC)OC)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C31H27NO7/c1-36-22-15-14-20(26(37-2)27(22)38-3)24-25(30(35)39-4)32-21-12-8-5-9-17(21)13-16-23(32)31(24)28(33)18-10-6-7-11-19(18)29(31)34/h5-16,23-25H,1-4H3/t23?,24-,25+/m0/s1
• InChIKey: PCOLEOKCAUWMCO-NCPLZGKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1'R,2S,2'R)-1,3-dioxo-2'-(2,3,4-trimethoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC Traditional name: methyl (1'R,2S,2'R)-1,3-dioxo-2'-(2,3,4-trimethoxyphenyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

Database IDs

• PubChem SID: 164261991
• PubChem CID: 16401517

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.431185
• LogD (pH = 7.4): 4.431185
• Log P: 4.431185
• Molar Refractivity: 145.0065 cm^3
• Polarizability: 55.154343 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds