tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate

C16H16O8S3 — CID 15942016

About tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate

tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate (PubChem CID 15942016) has the molecular formula C16H16O8S3 and a molecular weight of 432.50 g/mol. Its IUPAC name is tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
• PubChem CID: 15942016
• Molecular Formula: C16H16O8S3
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.00
• IUPAC Name: tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC2(C=C(C)SC(C(=O)OC)=C2C(=O)OC)S1
• InChI: InChI=1S/C16H16O8S3/c1-7-6-16(8(12(17)21-2)9(25-7)13(18)22-3)26-10(14(19)23-4)11(27-16)15(20)24-5/h6H,1-5H3
• InChIKey: POKGFMFMURSPET-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 105.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?

The IUPAC name of tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate (CID 15942016) is tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate.

What is the SMILES notation for tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?

The canonical SMILES for tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(C=C(C)SC(C(=O)OC)=C2C(=O)OC)S1.

What is the InChIKey of tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?

The InChIKey is POKGFMFMURSPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8S3/c1-7-6-16(8(12(17)21-2)9(25-7)13(18)22-3)26-10(14(19)23-4)11(27-16)15(20)24-5/h6H,1-5H3.

What are the key properties of tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?

tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate has a molecular weight of 432.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 9-methyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 15942016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).