methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate

C37H72O5Si3 — CID 134979328

IUPACmethyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
SMILESCOC(=O)CCC[C@@H](/C=C\C=C\[C@H](CC#CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H72O5Si3/c1-35(2,3)43(11,12)40-31-24-20-18-17-19-21-26-32(41-44(13,14)36(4,5)6)27-22-23-28-33(29-25-30-34(38)39-10)42-45(15,16)37(7,8)9/h22-23,27-28,32-33H,17-18,20,24-26,29-31H2,1-16H3/b27-22+,28-23-/t32-,33+/m0/s1
InChIKeyLVBPEPNIFMSIKQ-XITNNFRNSA-N
MW681.24 g/mol
LogP11.20
Rot. Bonds18

About methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate

methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate (PubChem CID 134979328) has the molecular formula C37H72O5Si3 and a molecular weight of 681.24 g/mol. Its IUPAC name is methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate.

Molecular Properties

Compound Namemethyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
PubChem CID134979328
Molecular FormulaC37H72O5Si3
Molecular Weight681.24 g/mol
Exact Mass680.47
IUPAC Namemethyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
SMILESCOC(=O)CCC[C@@H](/C=C\C=C\[C@H](CC#CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H72O5Si3/c1-35(2,3)43(11,12)40-31-24-20-18-17-19-21-26-32(41-44(13,14)36(4,5)6)27-22-23-28-33(29-25-30-34(38)39-10)42-45(15,16)37(7,8)9/h22-23,27-28,32-33H,17-18,20,24-26,29-31H2,1-16H3/b27-22+,28-23-/t32-,33+/m0/s1
InChIKeyLVBPEPNIFMSIKQ-XITNNFRNSA-N
XLogP11.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.24
LogP ≤ 511.20
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,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate 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 (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxynon-6-en-8-ynoate
CID 13963468
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxynon-6-en-8-ynoate
CID 13963469
methyl (5S,6Z,8E)-9-[bis(3-methylbutan-2-yl)boranyl]-5-[tert-butyl(dimethyl)silyl]oxynona-6,8-dienoate
CID 44477967
methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
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
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
methyl (10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-10,14-dien-5,8-diynoate
CID 134887139
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 (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
CID 134887278
methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate
CID 134901302

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate?
The IUPAC name of methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate (CID 134979328) is methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate.
What is the SMILES notation for methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate?
The canonical SMILES for methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate is COC(=O)CCC[C@@H](/C=C\C=C\[C@H](CC#CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate?
The InChIKey is LVBPEPNIFMSIKQ-XITNNFRNSA-N. The full InChI is InChI=1S/C37H72O5Si3/c1-35(2,3)43(11,12)40-31-24-20-18-17-19-21-26-32(41-44(13,14)36(4,5)6)27-22-23-28-33(29-25-30-34(38)39-10)42-45(15,16)37(7,8)9/h22-23,27-28,32-33H,17-18,20,24-26,29-31H2,1-16H3/b27-22+,28-23-/t32-,33+/m0/s1.
What are the key properties of methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate?
methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate has a molecular weight of 681.24 g/mol, XLogP of 11.20, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate is sourced from PubChem (CID 134979328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).