tetramethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C27H24F3NO9S3 — CID 3103990

IUPACtetramethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C27H24F3NO9S3/c1-11-8-9-12-13(10-11)31(24(36)27(28,29)30)25(2,3)19-14(12)26(15(20(32)37-4)16(41-19)21(33)38-5)42-17(22(34)39-6)18(43-26)23(35)40-7/h8-10H,1-7H3
InChIKeySOLHGVJNDCNMGU-UHFFFAOYSA-N
MW659.68 g/mol
LogP4.47
Rot. Bonds4

About tetramethyl 5',5',8'-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',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3103990) has the molecular formula C27H24F3NO9S3 and a molecular weight of 659.68 g/mol. Its IUPAC name is tetramethyl 5',5',8'-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 Nametetramethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3103990
Molecular FormulaC27H24F3NO9S3
Molecular Weight659.68 g/mol
Exact Mass659.06
IUPAC Nametetramethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C27H24F3NO9S3/c1-11-8-9-12-13(10-11)31(24(36)27(28,29)30)25(2,3)19-14(12)26(15(20(32)37-4)16(41-19)21(33)38-5)42-17(22(34)39-6)18(43-26)23(35)40-7/h8-10H,1-7H3
InChIKeySOLHGVJNDCNMGU-UHFFFAOYSA-N
XLogP4.47
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 5',5',8'-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',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3103990) is tetramethyl 5',5',8'-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',8'-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',8'-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=C2c2ccc(C)cc2N(C(=O)C(F)(F)F)C1(C)C.
What is the InChIKey of tetramethyl 5',5',8'-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 SOLHGVJNDCNMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO9S3/c1-11-8-9-12-13(10-11)31(24(36)27(28,29)30)25(2,3)19-14(12)26(15(20(32)37-4)16(41-19)21(33)38-5)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',8'-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',8'-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',8'-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 3103990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).