3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C32H46O7S4 — CID 118530772

IUPAC3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(SC)cc1)C(=O)OCCSCCSCCO)C(=O)OCc1cccs1
InChIInChI=1S/C32H46O7S4/c1-7-31(4,28(35)38-21-26-9-8-16-43-26)23-32(5,29(36)37-15-18-42-20-19-41-17-14-33)22-30(2,3)27(34)39-24-10-12-25(40-6)13-11-24/h8-13,16,33H,7,14-15,17-23H2,1-6H3
InChIKeySZOWOENHBISIKX-UHFFFAOYSA-N
MW670.98 g/mol
LogP7.35
Rot. Bonds20

About 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 118530772) has the molecular formula C32H46O7S4 and a molecular weight of 670.98 g/mol. Its IUPAC name is 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID118530772
Molecular FormulaC32H46O7S4
Molecular Weight670.98 g/mol
Exact Mass670.21
IUPAC Name3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(SC)cc1)C(=O)OCCSCCSCCO)C(=O)OCc1cccs1
InChIInChI=1S/C32H46O7S4/c1-7-31(4,28(35)38-21-26-9-8-16-43-26)23-32(5,29(36)37-15-18-42-20-19-41-17-14-33)22-30(2,3)27(34)39-24-10-12-25(40-6)13-11-24/h8-13,16,33H,7,14-15,17-23H2,1-6H3
InChIKeySZOWOENHBISIKX-UHFFFAOYSA-N
XLogP7.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.98
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate
CID 118530775
6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid
CID 118052116
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
CID 58224480
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
2-ethyl-2-(thiophen-2-ylmethoxy)butanoic acid
CID 114995683
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
2,2-dimethyl-4-(4-methylsulfanylphenyl)-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 44759178
1-O-(5,7-dichloroquinolin-8-yl) 5-O-(2-hydroxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 54138960
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 118530772) is 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(SC)cc1)C(=O)OCCSCCSCCO)C(=O)OCc1cccs1.
What is the InChIKey of 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is SZOWOENHBISIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7S4/c1-7-31(4,28(35)38-21-26-9-8-16-43-26)23-32(5,29(36)37-15-18-42-20-19-41-17-14-33)22-30(2,3)27(34)39-24-10-12-25(40-6)13-11-24/h8-13,16,33H,7,14-15,17-23H2,1-6H3.
What are the key properties of 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 670.98 g/mol, XLogP of 7.35, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 118530772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).