tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C36H38N2O11S3 — CID 99652964

About tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 99652964) has the molecular formula C36H38N2O11S3 and a molecular weight of 770.90 g/mol. Its IUPAC name is tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 99652964
• Molecular Formula: C36H38N2O11S3
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.16
• IUPAC Name: tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[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)c(C)cc2N(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C1(C)C
• InChI: InChI=1S/C36H38N2O11S3/c1-16-13-20-21(14-17(16)2)38(22(39)15-37-29(40)18-11-9-10-12-19(18)30(37)41)35(3,4)28-23(20)36(24(31(42)46-5)25(50-28)32(43)47-6)51-26(33(44)48-7)27(52-36)34(45)49-8/h13-14,18-19H,9-12,15H2,1-8H3/t18-,19-/m0/s1
• InChIKey: URJXRQWQJASMIX-OALUTQOASA-N
• XLogP: 4.40
• TPSA: 162.89 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.90
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The IUPAC name of tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 99652964) is tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

What is the SMILES notation for tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The canonical SMILES for tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[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)c(C)cc2N(C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C1(C)C.

What is the InChIKey of tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The InChIKey is URJXRQWQJASMIX-OALUTQOASA-N. The full InChI is InChI=1S/C36H38N2O11S3/c1-16-13-20-21(14-17(16)2)38(22(39)15-37-29(40)18-11-9-10-12-19(18)30(37)41)35(3,4)28-23(20)36(24(31(42)46-5)25(50-28)32(43)47-6)51-26(33(44)48-7)27(52-36)34(45)49-8/h13-14,18-19H,9-12,15H2,1-8H3/t18-,19-/m0/s1.

What are the key properties of tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 770.90 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 6'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 99652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).