methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate

C39H70O5Si3 — CID 44629273

IUPACmethyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate
SMILESCC[C@H](/C=C/C#CC[C@H](/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)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O5Si3/c1-18-33(42-45(12,13)37(2,3)4)27-24-21-25-30-34(43-46(14,15)38(5,6)7)28-22-19-20-23-29-35(31-26-32-36(40)41-11)44-47(16,17)39(8,9)10/h19-20,22,24,27-28,33-35H,18,26,30-32H2,1-17H3/b20-19+,27-24+,28-22+/t33-,34+,35-/m1/s1
InChIKeyFACURJOXBRSAHH-DOWYHOLBSA-N
MW703.24 g/mol
LogP10.98
Rot. Bonds15

About methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate

methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate (PubChem CID 44629273) has the molecular formula C39H70O5Si3 and a molecular weight of 703.24 g/mol. Its IUPAC name is methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate.

Molecular Properties

Compound Namemethyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate
PubChem CID44629273
Molecular FormulaC39H70O5Si3
Molecular Weight703.24 g/mol
Exact Mass702.45
IUPAC Namemethyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate
SMILESCC[C@H](/C=C/C#CC[C@H](/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)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O5Si3/c1-18-33(42-45(12,13)37(2,3)4)27-24-21-25-30-34(43-46(14,15)38(5,6)7)28-22-19-20-23-29-35(31-26-32-36(40)41-11)44-47(16,17)39(8,9)10/h19-20,22,24,27-28,33-35H,18,26,30-32H2,1-17H3/b20-19+,27-24+,28-22+/t33-,34+,35-/m1/s1
InChIKeyFACURJOXBRSAHH-DOWYHOLBSA-N
XLogP10.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate?
The IUPAC name of methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate (CID 44629273) is methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate.
What is the SMILES notation for methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate?
The canonical SMILES for methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate is CC[C@H](/C=C/C#CC[C@H](/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)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate?
The InChIKey is FACURJOXBRSAHH-DOWYHOLBSA-N. The full InChI is InChI=1S/C39H70O5Si3/c1-18-33(42-45(12,13)37(2,3)4)27-24-21-25-30-34(43-46(14,15)38(5,6)7)28-22-19-20-23-29-35(31-26-32-36(40)41-11)44-47(16,17)39(8,9)10/h19-20,22,24,27-28,33-35H,18,26,30-32H2,1-17H3/b20-19+,27-24+,28-22+/t33-,34+,35-/m1/s1.
What are the key properties of methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate?
methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate has a molecular weight of 703.24 g/mol, XLogP of 10.98, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8E,10E,12R,16E,18R)-5,12,18-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,16-trien-6,14-diynoate is sourced from PubChem (CID 44629273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).