ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate

C28H52O4Si2 — CID 58373585

IUPACethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate
SMILESCCOC(=O)CCC[C@@H](C#C/C=C/C=C/[C@@H](CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O4Si2/c1-13-24(31-33(9,10)27(3,4)5)20-17-15-16-18-21-25(22-19-23-26(29)30-14-2)32-34(11,12)28(6,7)8/h15-17,20,24-25H,13-14,19,22-23H2,1-12H3/b16-15+,20-17+/t24-,25-/m1/s1
InChIKeyLAAXGWKAKMWZLL-MPLWHGDZSA-N
MW508.89 g/mol
LogP8.03
Rot. Bonds12

About ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate

ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate (PubChem CID 58373585) has the molecular formula C28H52O4Si2 and a molecular weight of 508.89 g/mol. Its IUPAC name is ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate.

Molecular Properties

Compound Nameethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate
PubChem CID58373585
Molecular FormulaC28H52O4Si2
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC Nameethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate
SMILESCCOC(=O)CCC[C@@H](C#C/C=C/C=C/[C@@H](CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O4Si2/c1-13-24(31-33(9,10)27(3,4)5)20-17-15-16-18-21-25(22-19-23-26(29)30-14-2)32-34(11,12)28(6,7)8/h15-17,20,24-25H,13-14,19,22-23H2,1-12H3/b16-15+,20-17+/t24-,25-/m1/s1
InChIKeyLAAXGWKAKMWZLL-MPLWHGDZSA-N
XLogP8.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate
CID 71665234
ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
CID 58373595
11-[tert-butyl(dimethyl)silyl]oxytrideca-7,9-dien-6-one
CID 173373978
ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
CID 58461641
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
tert-butyl-dimethyl-[(7E,9Z)-12-trimethylsilyldodeca-7,9-dien-11-yn-6-yl]oxysilane
CID 11024906
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate
CID 11601855
methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 89058029
ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate
CID 75295434
ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
CID 75108497

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate?
The IUPAC name of ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate (CID 58373585) is ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate.
What is the SMILES notation for ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate?
The canonical SMILES for ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate is CCOC(=O)CCC[C@@H](C#C/C=C/C=C/[C@@H](CC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate?
The InChIKey is LAAXGWKAKMWZLL-MPLWHGDZSA-N. The full InChI is InChI=1S/C28H52O4Si2/c1-13-24(31-33(9,10)27(3,4)5)20-17-15-16-18-21-25(22-19-23-26(29)30-14-2)32-34(11,12)28(6,7)8/h15-17,20,24-25H,13-14,19,22-23H2,1-12H3/b16-15+,20-17+/t24-,25-/m1/s1.
What are the key properties of ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate?
ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate has a molecular weight of 508.89 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate is sourced from PubChem (CID 58373585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).