methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate

C33H54O4Si2 — CID 146162788

IUPACmethyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate
SMILESCC[C@H](/C=C/C#CCC#CCC#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/C33H54O4Si2/c1-13-29(36-38(9,10)32(2,3)4)25-22-20-18-16-14-15-17-19-21-23-26-30(27-24-28-31(34)35-8)37-39(11,12)33(5,6)7/h22-23,25-26,29-30H,13,16-17,24,27-28H2,1-12H3/b25-22+,26-23+/t29-,30-/m1/s1
InChIKeyCTGADZDSGPMBMW-BWJANFCESA-N
MW570.96 g/mol
LogP8.42
Rot. Bonds11

About methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate

methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate (PubChem CID 146162788) has the molecular formula C33H54O4Si2 and a molecular weight of 570.96 g/mol. Its IUPAC name is methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate.

Molecular Properties

Compound Namemethyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate
PubChem CID146162788
Molecular FormulaC33H54O4Si2
Molecular Weight570.96 g/mol
Exact Mass570.36
IUPAC Namemethyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate
SMILESCC[C@H](/C=C/C#CCC#CCC#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/C33H54O4Si2/c1-13-29(36-38(9,10)32(2,3)4)25-22-20-18-16-14-15-17-19-21-23-26-30(27-24-28-31(34)35-8)37-39(11,12)33(5,6)7/h22-23,25-26,29-30H,13,16-17,24,27-28H2,1-12H3/b25-22+,26-23+/t29-,30-/m1/s1
InChIKeyCTGADZDSGPMBMW-BWJANFCESA-N
XLogP8.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

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 (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
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

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate?
The IUPAC name of methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate (CID 146162788) is methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate.
What is the SMILES notation for methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate?
The canonical SMILES for methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate is CC[C@H](/C=C/C#CCC#CCC#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,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate?
The InChIKey is CTGADZDSGPMBMW-BWJANFCESA-N. The full InChI is InChI=1S/C33H54O4Si2/c1-13-29(36-38(9,10)32(2,3)4)25-22-20-18-16-14-15-17-19-21-23-26-30(27-24-28-31(34)35-8)37-39(11,12)33(5,6)7/h22-23,25-26,29-30H,13,16-17,24,27-28H2,1-12H3/b25-22+,26-23+/t29-,30-/m1/s1.
What are the key properties of methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate?
methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate has a molecular weight of 570.96 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,16-dien-8,11,14-triynoate is sourced from PubChem (CID 146162788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).