1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate

C29H54O10S — CID 166501278

About 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate

1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate (PubChem CID 166501278) has the molecular formula C29H54O10S and a molecular weight of 594.81 g/mol. Its IUPAC name is 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate
• PubChem CID: 166501278
• Molecular Formula: C29H54O10S
• Molecular Weight: 594.81 g/mol
• Exact Mass: 594.34
• IUPAC Name: 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate
• SMILES: CCCCCC(CC)OC(=O)C(CC(C)C(=O)OCCOCCOCC)CC(C)(CSCC(O)CO)C(=O)OC
• InChI: InChI=1S/C29H54O10S/c1-7-10-11-12-25(8-2)39-27(33)23(17-22(4)26(32)38-16-15-37-14-13-36-9-3)18-29(5,28(34)35-6)21-40-20-24(31)19-30/h22-25,30-31H,7-21H2,1-6H3
• InChIKey: DTWKXTXSQOXZFO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.81
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate?

The IUPAC name of 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate (CID 166501278) is 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate.

What is the SMILES notation for 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate?

The canonical SMILES for 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate is CCCCCC(CC)OC(=O)C(CC(C)C(=O)OCCOCCOCC)CC(C)(CSCC(O)CO)C(=O)OC.

What is the InChIKey of 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate?

The InChIKey is DTWKXTXSQOXZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O10S/c1-7-10-11-12-25(8-2)39-27(33)23(17-22(4)26(32)38-16-15-37-14-13-36-9-3)18-29(5,28(34)35-6)21-40-20-24(31)19-30/h22-25,30-31H,7-21H2,1-6H3.

What are the key properties of 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate?

1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate has a molecular weight of 594.81 g/mol, XLogP of 3.78, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 166501278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).