8',9'-dimethoxy-4,4-dimethyl-3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

• ChemBase ID: 184886
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C12(C3N(C(=O)C2)CCc2c3cc(c(c2)OC)OC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: COc1cc2CCN3C(c2cc1OC)C1(CC3=O)C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C21H25NO5/c1-20(2)9-16(23)21(17(24)10-20)11-18(25)22-6-5-12-7-14(26-3)15(27-4)8-13(12)19(21)22/h7-8,19H,5-6,9-11H2,1-4H3
• InChIKey: LLTMLVOHVZYNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8',9'-dimethoxy-4,4-dimethyl-3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione
• IUPAC Traditional name: 8',9'-dimethoxy-4,4-dimethyl-2',5',6',10'b-tetrahydrospiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

Database IDs

• PubChem SID: 164240796
• PubChem CID: 3823116

CALCULATED PROPERTIES

• Acid pKa: 19.26992
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.018306
• LogD (pH = 7.4): 2.0183063
• Log P: 2.0183063
• Molar Refractivity: 98.954 cm^3
• Polarizability: 38.501297 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds