methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate

C35H56O4Si2 — CID 146162329

IUPACmethyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate
SMILESCC/C=C\C[C@@H](/C=C/C#CCC#CCC#C/C=C/[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H56O4Si2/c1-13-14-23-26-31(38-40(9,10)34(2,3)4)27-24-21-19-17-15-16-18-20-22-25-28-32(29-30-33(36)37-8)39-41(11,12)35(5,6)7/h14,23-25,27-28,31-32H,13,17-18,26,29-30H2,1-12H3/b23-14-,27-24+,28-25+/t31-,32+/m0/s1
InChIKeyZNPJEBQZUWEYLK-VVMAFRBTSA-N
MW597.00 g/mol
LogP8.98
Rot. Bonds12

About methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate

methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate (PubChem CID 146162329) has the molecular formula C35H56O4Si2 and a molecular weight of 597.00 g/mol. Its IUPAC name is methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate.

Molecular Properties

Compound Namemethyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate
PubChem CID146162329
Molecular FormulaC35H56O4Si2
Molecular Weight597.00 g/mol
Exact Mass596.37
IUPAC Namemethyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate
SMILESCC/C=C\C[C@@H](/C=C/C#CCC#CCC#C/C=C/[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H56O4Si2/c1-13-14-23-26-31(38-40(9,10)34(2,3)4)27-24-21-19-17-15-16-18-20-22-25-28-32(29-30-33(36)37-8)39-41(11,12)35(5,6)7/h14,23-25,27-28,31-32H,13,17-18,26,29-30H2,1-12H3/b23-14-,27-24+,28-25+/t31-,32+/m0/s1
InChIKeyZNPJEBQZUWEYLK-VVMAFRBTSA-N
XLogP8.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.00
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate 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 (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate?
The IUPAC name of methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate (CID 146162329) is methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate.
What is the SMILES notation for methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate?
The canonical SMILES for methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate is CC/C=C\C[C@@H](/C=C/C#CCC#CCC#C/C=C/[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate?
The InChIKey is ZNPJEBQZUWEYLK-VVMAFRBTSA-N. The full InChI is InChI=1S/C35H56O4Si2/c1-13-14-23-26-31(38-40(9,10)34(2,3)4)27-24-21-19-17-15-16-18-20-22-25-28-32(29-30-33(36)37-8)39-41(11,12)35(5,6)7/h14,23-25,27-28,31-32H,13,17-18,26,29-30H2,1-12H3/b23-14-,27-24+,28-25+/t31-,32+/m0/s1.
What are the key properties of methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate?
methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate has a molecular weight of 597.00 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,15,19-trien-7,10,13-triynoate is sourced from PubChem (CID 146162329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).