(2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol

C20H30F4O3Si — CID 165415777

IUPAC(2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C[C@@](F)([C@H](OCc1ccccc1)[C@H](O)CO[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H30F4O3Si/c1-7-19(21,20(22,23)24)17(26-13-15-11-9-8-10-12-15)16(25)14-27-28(5,6)18(2,3)4/h7-12,16-17,25H,1,13-14H2,2-6H3/t16-,17-,19-/m1/s1
InChIKeySFUUBYKVGPWNRH-ZHALLVOQSA-N
MW422.54 g/mol
LogP5.41
Rot. Bonds9

About (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol

(2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 165415777) has the molecular formula C20H30F4O3Si and a molecular weight of 422.54 g/mol. Its IUPAC name is (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name(2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol
PubChem CID165415777
Molecular FormulaC20H30F4O3Si
Molecular Weight422.54 g/mol
Exact Mass422.19
IUPAC Name(2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C[C@@](F)([C@H](OCc1ccccc1)[C@H](O)CO[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H30F4O3Si/c1-7-19(21,20(22,23)24)17(26-13-15-11-9-8-10-12-15)16(25)14-27-28(5,6)18(2,3)4/h7-12,16-17,25H,1,13-14H2,2-6H3/t16-,17-,19-/m1/s1
InChIKeySFUUBYKVGPWNRH-ZHALLVOQSA-N
XLogP5.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol (CID 165415777) is (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol is C=C[C@@](F)([C@H](OCc1ccccc1)[C@H](O)CO[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is SFUUBYKVGPWNRH-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H30F4O3Si/c1-7-19(21,20(22,23)24)17(26-13-15-11-9-8-10-12-15)16(25)14-27-28(5,6)18(2,3)4/h7-12,16-17,25H,1,13-14H2,2-6H3/t16-,17-,19-/m1/s1.
What are the key properties of (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol?
(2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 422.54 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-phenylmethoxy-4-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 165415777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).