ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

C23H41NO6S — CID 145290817

About ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate

ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 145290817) has the molecular formula C23H41NO6S and a molecular weight of 459.65 g/mol. Its IUPAC name is ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

• Compound Name: ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
• PubChem CID: 145290817
• Molecular Formula: C23H41NO6S
• Molecular Weight: 459.65 g/mol
• Exact Mass: 459.27
• IUPAC Name: ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
• SMILES: C=CCOC(=O)C1N(C(=O)OC(C)OC(=O)CCCCC(C)CC)CSC1(C)C.CC
• InChI: InChI=1S/C21H35NO6S.C2H6/c1-7-13-26-19(24)18-21(5,6)29-14-22(18)20(25)28-16(4)27-17(23)12-10-9-11-15(3)8-2;1-2/h7,15-16,18H,1,8-14H2,2-6H3;1-2H3
• InChIKey: XHDSXQCMWBEQPL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?

The IUPAC name of ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate (CID 145290817) is ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate.

What is the SMILES notation for ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?

The canonical SMILES for ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is C=CCOC(=O)C1N(C(=O)OC(C)OC(=O)CCCCC(C)CC)CSC1(C)C.CC.

What is the InChIKey of ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?

The InChIKey is XHDSXQCMWBEQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6S.C2H6/c1-7-13-26-19(24)18-21(5,6)29-14-22(18)20(25)28-16(4)27-17(23)12-10-9-11-15(3)8-2;1-2/h7,15-16,18H,1,8-14H2,2-6H3;1-2H3.

What are the key properties of ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate?

ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 459.65 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-O-[1-(6-methyloctanoyloxy)ethyl] 4-O-prop-2-enyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 145290817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).