tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C31H35NO10S3 — CID 99668987

About tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 99668987) has the molecular formula C31H35NO10S3 and a molecular weight of 677.82 g/mol. Its IUPAC name is tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 99668987
• Molecular Formula: C31H35NO10S3
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.14
• IUPAC Name: tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• SMILES: CCOc1ccc2c(c1)C1=C(SC(C(=O)OC)=C(C(=O)OC)C13SC(C(=O)OC)=C(C(=O)OC)S3)C(C)(C)N2C(=O)[C@H](C)CC
• InChI: InChI=1S/C31H35NO10S3/c1-10-15(3)25(33)32-18-13-12-16(42-11-2)14-17(18)19-24(30(32,4)5)43-21(27(35)39-7)20(26(34)38-6)31(19)44-22(28(36)40-8)23(45-31)29(37)41-9/h12-15H,10-11H2,1-9H3/t15-/m1/s1
• InChIKey: SLKAXZHMTXUCKM-OAHLLOKOSA-N
• XLogP: 5.05
• TPSA: 134.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 99668987) is tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

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

The canonical SMILES for tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCOc1ccc2c(c1)C1=C(SC(C(=O)OC)=C(C(=O)OC)C13SC(C(=O)OC)=C(C(=O)OC)S3)C(C)(C)N2C(=O)[C@H](C)CC.

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

The InChIKey is SLKAXZHMTXUCKM-OAHLLOKOSA-N. The full InChI is InChI=1S/C31H35NO10S3/c1-10-15(3)25(33)32-18-13-12-16(42-11-2)14-17(18)19-24(30(32,4)5)43-21(27(35)39-7)20(26(34)38-6)31(19)44-22(28(36)40-8)23(45-31)29(37)41-9/h12-15H,10-11H2,1-9H3/t15-/m1/s1.

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

tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 677.82 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 99668987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).