methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate

C37H70O5Si3 — CID 134887210

IUPACmethyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate
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/C37H70O5Si3/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/h22,27,32-33H,17-18,20,24-26,29-31H2,1-16H3/b27-22+/t32-,33+/m0/s1
InChIKeyMMZOFHOBROGSFZ-JRPTZSNBSA-N
MW679.22 g/mol
LogP10.65
Rot. Bonds16

About methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate

methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate (PubChem CID 134887210) has the molecular formula C37H70O5Si3 and a molecular weight of 679.22 g/mol. Its IUPAC name is methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate.

Molecular Properties

Compound Namemethyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate
PubChem CID134887210
Molecular FormulaC37H70O5Si3
Molecular Weight679.22 g/mol
Exact Mass678.45
IUPAC Namemethyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate
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/C37H70O5Si3/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/h22,27,32-33H,17-18,20,24-26,29-31H2,1-16H3/b27-22+/t32-,33+/m0/s1
InChIKeyMMZOFHOBROGSFZ-JRPTZSNBSA-N
XLogP10.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 510.65
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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate 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
(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 57326434
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 (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
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
methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate
CID 146162788

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate?
The IUPAC name of methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate (CID 134887210) is methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate.
What is the SMILES notation for methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate?
The canonical SMILES for methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate 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 (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate?
The InChIKey is MMZOFHOBROGSFZ-JRPTZSNBSA-N. The full InChI is InChI=1S/C37H70O5Si3/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/h22,27,32-33H,17-18,20,24-26,29-31H2,1-16H3/b27-22+/t32-,33+/m0/s1.
What are the key properties of methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate?
methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate has a molecular weight of 679.22 g/mol, XLogP of 10.65, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate is sourced from PubChem (CID 134887210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).