methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate

C39H54O3S2Si — CID 10556329

IUPACmethyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate
SMILESCCCCC/C=C\C[C@@H](/C=C/C=C\C=C\C1(CCCC(=O)OC)SCCS1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H54O3S2Si/c1-6-7-8-9-10-15-23-34(24-16-11-12-21-30-39(43-32-33-44-39)31-22-29-37(40)41-5)42-45(38(2,3)4,35-25-17-13-18-26-35)36-27-19-14-20-28-36/h10-21,24-28,30,34H,6-9,22-23,29,31-33H2,1-5H3/b12-11-,15-10-,24-16+,30-21+/t34-/m0/s1
InChIKeyAZXKEUWDZGALDJ-FJYQEDQLSA-N
MW663.08 g/mol
LogP9.65
Rot. Bonds18

About methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate

methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate (PubChem CID 10556329) has the molecular formula C39H54O3S2Si and a molecular weight of 663.08 g/mol. Its IUPAC name is methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate
PubChem CID10556329
Molecular FormulaC39H54O3S2Si
Molecular Weight663.08 g/mol
Exact Mass662.33
IUPAC Namemethyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate
SMILESCCCCC/C=C\C[C@@H](/C=C/C=C\C=C\C1(CCCC(=O)OC)SCCS1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H54O3S2Si/c1-6-7-8-9-10-15-23-34(24-16-11-12-21-30-39(43-32-33-44-39)31-22-29-37(40)41-5)42-45(38(2,3)4,35-25-17-13-18-26-35)36-27-19-14-20-28-36/h10-21,24-28,30,34H,6-9,22-23,29,31-33H2,1-5H3/b12-11-,15-10-,24-16+,30-21+/t34-/m0/s1
InChIKeyAZXKEUWDZGALDJ-FJYQEDQLSA-N
XLogP9.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.08
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate 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 methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate?
The IUPAC name of methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate (CID 10556329) is methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate?
The canonical SMILES for methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate is CCCCC/C=C\C[C@@H](/C=C/C=C\C=C\C1(CCCC(=O)OC)SCCS1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate?
The InChIKey is AZXKEUWDZGALDJ-FJYQEDQLSA-N. The full InChI is InChI=1S/C39H54O3S2Si/c1-6-7-8-9-10-15-23-34(24-16-11-12-21-30-39(43-32-33-44-39)31-22-29-37(40)41-5)42-45(38(2,3)4,35-25-17-13-18-26-35)36-27-19-14-20-28-36/h10-21,24-28,30,34H,6-9,22-23,29,31-33H2,1-5H3/b12-11-,15-10-,24-16+,30-21+/t34-/m0/s1.
What are the key properties of methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate?
methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate has a molecular weight of 663.08 g/mol, XLogP of 9.65, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate is sourced from PubChem (CID 10556329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).