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

C35H62O4Si2 — CID 146162328

IUPACmethyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate
SMILESCC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=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/C35H62O4Si2/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/h14-16,19-25,27-28,31-32H,13,17-18,26,29-30H2,1-12H3/b16-15-,21-19-,22-20-,23-14-,27-24+,28-25+/t31-,32+/m0/s1
InChIKeyBWDGECVRJXLEEI-DVVZLPDPSA-N
MW603.05 g/mol
LogP10.64
Rot. Bonds18

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

methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate (PubChem CID 146162328) has the molecular formula C35H62O4Si2 and a molecular weight of 603.05 g/mol. Its IUPAC name is methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate.

Molecular Properties

Compound Namemethyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate
PubChem CID146162328
Molecular FormulaC35H62O4Si2
Molecular Weight603.05 g/mol
Exact Mass602.42
IUPAC Namemethyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate
SMILESCC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=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/C35H62O4Si2/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/h14-16,19-25,27-28,31-32H,13,17-18,26,29-30H2,1-12H3/b16-15-,21-19-,22-20-,23-14-,27-24+,28-25+/t31-,32+/m0/s1
InChIKeyBWDGECVRJXLEEI-DVVZLPDPSA-N
XLogP10.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.05
LogP ≤ 510.64
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': 'polyene', 'substructure': 'N/A'}

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

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Related Compounds

methyl (5S,6Z,8E,10E,12R,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14-tetraenoate
CID 13798086
methyl (10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-10,14-dien-5,8-diynoate
CID 134887139
methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
CID 134887278
methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate
CID 134980391
methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate
CID 134980793
methyl (5Z,8Z,11Z,14Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14,16-pentaenoate
CID 138982538
(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
CID 139252515
(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
CID 139252516
methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate
CID 146161408
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
(5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one
CID 59372847
(5S)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one
CID 59372866

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate?
The IUPAC name of methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate (CID 146162328) is methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate.
What is the SMILES notation for methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate?
The canonical SMILES for methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate is CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=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,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate?
The InChIKey is BWDGECVRJXLEEI-DVVZLPDPSA-N. The full InChI is InChI=1S/C35H62O4Si2/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/h14-16,19-25,27-28,31-32H,13,17-18,26,29-30H2,1-12H3/b16-15-,21-19-,22-20-,23-14-,27-24+,28-25+/t31-,32+/m0/s1.
What are the key properties of methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate?
methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate has a molecular weight of 603.05 g/mol, XLogP of 10.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 146162328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).