tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane

C27H46FNO4SSi — CID 154069562

IUPACtert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane
SMILESCC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)=Cc1csc(C)n1)CCO[C@H](C)COC1CCCCO1
InChIInChI=1S/C27H46FNO4SSi/c1-20(14-16-30-21(2)18-32-26-11-9-10-15-31-26)12-13-25(33-35(7,8)27(4,5)6)24(28)17-23-19-34-22(3)29-23/h12,17,19,21,25-26H,9-11,13-16,18H2,1-8H3/t21-,25+,26?/m1/s1
InChIKeyRWZVOTSPBKXTPW-YUHGSZGMSA-N
MW527.82 g/mol
LogP7.83
Rot. Bonds13

About tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane

tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane (PubChem CID 154069562) has the molecular formula C27H46FNO4SSi and a molecular weight of 527.82 g/mol. Its IUPAC name is tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane
PubChem CID154069562
Molecular FormulaC27H46FNO4SSi
Molecular Weight527.82 g/mol
Exact Mass527.29
IUPAC Nametert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane
SMILESCC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)=Cc1csc(C)n1)CCO[C@H](C)COC1CCCCO1
InChIInChI=1S/C27H46FNO4SSi/c1-20(14-16-30-21(2)18-32-26-11-9-10-15-31-26)12-13-25(33-35(7,8)27(4,5)6)24(28)17-23-19-34-22(3)29-23/h12,17,19,21,25-26H,9-11,13-16,18H2,1-8H3/t21-,25+,26?/m1/s1
InChIKeyRWZVOTSPBKXTPW-YUHGSZGMSA-N
XLogP7.83
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.82
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 57270333
(2Z,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 6025407
(3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 69362685
(4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile
CID 11372734
(2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one
CID 87696042
tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane
CID 142652995
(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 6167478
(1E,5Z)-11-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-ol
CID 22559383
(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one
CID 58443513
1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane (CID 154069562) is tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane is CC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)=Cc1csc(C)n1)CCO[C@H](C)COC1CCCCO1.
What is the InChIKey of tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane?
The InChIKey is RWZVOTSPBKXTPW-YUHGSZGMSA-N. The full InChI is InChI=1S/C27H46FNO4SSi/c1-20(14-16-30-21(2)18-32-26-11-9-10-15-31-26)12-13-25(33-35(7,8)27(4,5)6)24(28)17-23-19-34-22(3)29-23/h12,17,19,21,25-26H,9-11,13-16,18H2,1-8H3/t21-,25+,26?/m1/s1.
What are the key properties of tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane?
tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane has a molecular weight of 527.82 g/mol, XLogP of 7.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-2-fluoro-6-methyl-1-(2-methyl-1,3-thiazol-4-yl)-8-[(2R)-1-(oxan-2-yloxy)propan-2-yl]oxyocta-1,5-dien-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 154069562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).