4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane

C41H76O11S — CID 144851266

IUPAC4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane
SMILESCC.CCC(/C=C(/C)C(O)CC(CCC(C)(C)c1cccc(CC(OCOC)C(OCOC)C(=O)O)c1)OS(C)(C)C(C)(C)C)COCOCCOC
InChIInChI=1S/C39H70O11S.C2H6/c1-13-30(25-47-28-46-20-19-43-8)21-29(2)34(40)24-33(50-51(11,12)38(3,4)5)17-18-39(6,7)32-16-14-15-31(22-32)23-35(48-26-44-9)36(37(41)42)49-27-45-10;1-2/h14-16,21-22,30,33-36,40H,13,17-20,23-28H2,1-12H3,(H,41,42);1-2H3/b29-21-;
InChIKeyLPRHOUVIDBKFSY-BNUIAWPISA-N
MW777.11 g/mol
LogP7.90
Rot. Bonds28

About 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane

4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane (PubChem CID 144851266) has the molecular formula C41H76O11S and a molecular weight of 777.11 g/mol. Its IUPAC name is 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane.

Molecular Properties

Compound Name4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane
PubChem CID144851266
Molecular FormulaC41H76O11S
Molecular Weight777.11 g/mol
Exact Mass776.51
IUPAC Name4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane
SMILESCC.CCC(/C=C(/C)C(O)CC(CCC(C)(C)c1cccc(CC(OCOC)C(OCOC)C(=O)O)c1)OS(C)(C)C(C)(C)C)COCOCCOC
InChIInChI=1S/C39H70O11S.C2H6/c1-13-30(25-47-28-46-20-19-43-8)21-29(2)34(40)24-33(50-51(11,12)38(3,4)5)17-18-39(6,7)32-16-14-15-31(22-32)23-35(48-26-44-9)36(37(41)42)49-27-45-10;1-2/h14-16,21-22,30,33-36,40H,13,17-20,23-28H2,1-12H3,(H,41,42);1-2H3/b29-21-;
InChIKeyLPRHOUVIDBKFSY-BNUIAWPISA-N
XLogP7.90
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.11
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane?
The IUPAC name of 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane (CID 144851266) is 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane.
What is the SMILES notation for 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane?
The canonical SMILES for 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane is CC.CCC(/C=C(/C)C(O)CC(CCC(C)(C)c1cccc(CC(OCOC)C(OCOC)C(=O)O)c1)OS(C)(C)C(C)(C)C)COCOCCOC.
What is the InChIKey of 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane?
The InChIKey is LPRHOUVIDBKFSY-BNUIAWPISA-N. The full InChI is InChI=1S/C39H70O11S.C2H6/c1-13-30(25-47-28-46-20-19-43-8)21-29(2)34(40)24-33(50-51(11,12)38(3,4)5)17-18-39(6,7)32-16-14-15-31(22-32)23-35(48-26-44-9)36(37(41)42)49-27-45-10;1-2/h14-16,21-22,30,33-36,40H,13,17-20,23-28H2,1-12H3,(H,41,42);1-2H3/b29-21-;.
What are the key properties of 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane?
4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane has a molecular weight of 777.11 g/mol, XLogP of 7.90, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyldodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoic acid;ethane is sourced from PubChem (CID 144851266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).