(1'R,2R,2'R)-1'-benzoyl-2'-(4-hydroxy-3-methoxyphenyl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 192922
• Molecular Formular: C34H25NO5
• Molecular Mass: 527.566
• Monoisotopic Mass: 527.17327291
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(c(cc2)O)OC)C(=O)c2ccccc2)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(ccc1O)[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C34H25NO5/c1-40-27-19-22(15-17-26(27)36)29-30(31(37)21-10-3-2-4-11-21)35-25-14-8-5-9-20(25)16-18-28(35)34(29)32(38)23-12-6-7-13-24(23)33(34)39/h2-19,28-30,36H,1H3/t28?,29-,30+/m0/s1
• InChIKey: LGXVJPJFZSZBOT-YHCMTOLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-benzoyl-2'-(4-hydroxy-3-methoxyphenyl)-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'-(4-hydroxy-3-methoxyphenyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164248832
• PubChem CID: 16397949

CALCULATED PROPERTIES

• Acid pKa: 9.939288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.0512915
• LogD (pH = 7.4): 6.0500627
• Log P: 6.051307
• Molar Refractivity: 153.109 cm^3
• Polarizability: 57.74711 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds