methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate

C39H74O5Si3 — CID 134882752

IUPACmethyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C=C/C#C/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O5Si3/c1-18-19-24-30-34(43-46(14,15)38(5,6)7)35(44-47(16,17)39(8,9)10)31-26-23-21-20-22-25-28-33(29-27-32-36(40)41-11)42-45(12,13)37(2,3)4/h21,23,25-26,28,31,33-35H,18-19,24,27,29-30,32H2,1-17H3/b23-21+,28-25+,31-26+/t33-,34+,35+/m1/s1
InChIKeyVJNNKCOSENUHBL-BBUQWLJNSA-N
MW707.27 g/mol
LogP11.75
Rot. Bonds18

About methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate

methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate (PubChem CID 134882752) has the molecular formula C39H74O5Si3 and a molecular weight of 707.27 g/mol. Its IUPAC name is methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate.

Molecular Properties

Compound Namemethyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate
PubChem CID134882752
Molecular FormulaC39H74O5Si3
Molecular Weight707.27 g/mol
Exact Mass706.48
IUPAC Namemethyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C=C/C#C/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O5Si3/c1-18-19-24-30-34(43-46(14,15)38(5,6)7)35(44-47(16,17)39(8,9)10)31-26-23-21-20-22-25-28-33(29-27-32-36(40)41-11)42-45(12,13)37(2,3)4/h21,23,25-26,28,31,33-35H,18-19,24,27,29-30,32H2,1-17H3/b23-21+,28-25+,31-26+/t33-,34+,35+/m1/s1
InChIKeyVJNNKCOSENUHBL-BBUQWLJNSA-N
XLogP11.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.27
LogP ≤ 511.75
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
methyl (5S,6Z,8E,10E,12R,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14-tetraenoate
CID 13798086
methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
CID 134853217
(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one
CID 134853218
methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
CID 134887195
methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate
CID 134887210
methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate
CID 134901302
methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
CID 134979328
methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate
CID 134980391
ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate
CID 138976516
methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate
CID 146162788
methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate
CID 146162789

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate?
The IUPAC name of methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate (CID 134882752) is methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate.
What is the SMILES notation for methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate?
The canonical SMILES for methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate is CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C=C/C#C/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate?
The InChIKey is VJNNKCOSENUHBL-BBUQWLJNSA-N. The full InChI is InChI=1S/C39H74O5Si3/c1-18-19-24-30-34(43-46(14,15)38(5,6)7)35(44-47(16,17)39(8,9)10)31-26-23-21-20-22-25-28-33(29-27-32-36(40)41-11)42-45(12,13)37(2,3)4/h21,23,25-26,28,31,33-35H,18-19,24,27,29-30,32H2,1-17H3/b23-21+,28-25+,31-26+/t33-,34+,35+/m1/s1.
What are the key properties of methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate?
methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate has a molecular weight of 707.27 g/mol, XLogP of 11.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate is sourced from PubChem (CID 134882752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).