(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol

C25H50O3Si2 — CID 10837454

IUPAC(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol
SMILESCCCCCCC#C[C@H](O)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-12-13-14-15-16-17-19-22(26)23(28-30(10,11)25(5,6)7)20-18-21-27-29(8,9)24(2,3)4/h18,20,22-23,26H,12-16,21H2,1-11H3/b20-18+/t22-,23+/m0/s1
InChIKeyWVEGTTRZAPWBLS-JGWKJFNASA-N
MW454.84 g/mol
LogP7.29
Rot. Bonds11

About (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol

(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol (PubChem CID 10837454) has the molecular formula C25H50O3Si2 and a molecular weight of 454.84 g/mol. Its IUPAC name is (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol.

Molecular Properties

Compound Name(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol
PubChem CID10837454
Molecular FormulaC25H50O3Si2
Molecular Weight454.84 g/mol
Exact Mass454.33
IUPAC Name(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol
SMILESCCCCCCC#C[C@H](O)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-12-13-14-15-16-17-19-22(26)23(28-30(10,11)25(5,6)7)20-18-21-27-29(8,9)24(2,3)4/h18,20,22-23,26H,12-16,21H2,1-11H3/b20-18+/t22-,23+/m0/s1
InChIKeyWVEGTTRZAPWBLS-JGWKJFNASA-N
XLogP7.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.84
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,1R)-1-[(2R,3R,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
CID 54608568
(Z,2R,3R)-5-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxyoctadec-4-ene-1,3-diol
CID 11455339
(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhex-4-en-2-ol
CID 15182176
(E,4R)-8-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-1-trimethylsilyloct-5-en-1-yn-4-ol
CID 25146570
(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-ol
CID 102518304
(R)-1-(tert-Butyldimethylsilyloxy)docos-4-en-2-ol
CID 124220492
(R)-2-(tert-Butyldimethylsilyloxy)docos-4-en-1-ol
CID 124220503
(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-4-en-1-ol
CID 134865662
(Z,6S)-6-[tert-butyl(dimethyl)silyl]oxypentadec-7-en-2,4-diyn-1-ol
CID 134974571
(2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol
CID 134974572
(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol
CID 134977614
(E,2S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-5-methyldec-5-en-3-yne-2,8-diol
CID 166448938

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol?
The IUPAC name of (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol (CID 10837454) is (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol.
What is the SMILES notation for (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol?
The canonical SMILES for (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol is CCCCCCC#C[C@H](O)[C@@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol?
The InChIKey is WVEGTTRZAPWBLS-JGWKJFNASA-N. The full InChI is InChI=1S/C25H50O3Si2/c1-12-13-14-15-16-17-19-22(26)23(28-30(10,11)25(5,6)7)20-18-21-27-29(8,9)24(2,3)4/h18,20,22-23,26H,12-16,21H2,1-11H3/b20-18+/t22-,23+/m0/s1.
What are the key properties of (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol?
(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol has a molecular weight of 454.84 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol is sourced from PubChem (CID 10837454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).