tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C27H24F3NO9S3 — CID 3103987

About tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3103987) has the molecular formula C27H24F3NO9S3 and a molecular weight of 659.68 g/mol. Its IUPAC name is tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 3103987
• Molecular Formula: C27H24F3NO9S3
• Molecular Weight: 659.68 g/mol
• Exact Mass: 659.06
• IUPAC Name: tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(=O)C(F)(F)F)C1(C)C
• InChI: InChI=1S/C27H24F3NO9S3/c1-11-8-9-13-12(10-11)14-19(25(2,3)31(13)24(36)27(28,29)30)41-16(21(33)38-5)15(20(32)37-4)26(14)42-17(22(34)39-6)18(43-26)23(35)40-7/h8-10H,1-7H3
• InChIKey: BLDLAFIPEWGACP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 125.51 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The IUPAC name of tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3103987) is tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

What is the SMILES notation for tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The canonical SMILES for tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2N(C(=O)C(F)(F)F)C1(C)C.

What is the InChIKey of tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The InChIKey is BLDLAFIPEWGACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO9S3/c1-11-8-9-13-12(10-11)14-19(25(2,3)31(13)24(36)27(28,29)30)41-16(21(33)38-5)15(20(32)37-4)26(14)42-17(22(34)39-6)18(43-26)23(35)40-7/h8-10H,1-7H3.

What are the key properties of tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 659.68 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 5',5',9'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3103987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).