[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate

C29H33F3O6SSi — CID 10627315

IUPAC[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H33F3O6SSi/c1-28(2,3)40(24-11-7-5-8-12-24,25-13-9-6-10-14-25)37-18-17-23(21-33)19-22-15-16-26(27(20-22)36-4)38-39(34,35)29(30,31)32/h5-17,20,33H,18-19,21H2,1-4H3/b23-17-
InChIKeyHEWOUZLNNFQWJW-QJOMJCCJSA-N
MW594.72 g/mol
LogP4.96
Rot. Bonds11

About [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate

[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 10627315) has the molecular formula C29H33F3O6SSi and a molecular weight of 594.72 g/mol. Its IUPAC name is [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate
PubChem CID10627315
Molecular FormulaC29H33F3O6SSi
Molecular Weight594.72 g/mol
Exact Mass594.17
IUPAC Name[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H33F3O6SSi/c1-28(2,3)40(24-11-7-5-8-12-24,25-13-9-6-10-14-25)37-18-17-23(21-33)19-22-15-16-26(27(20-22)36-4)38-39(34,35)29(30,31)32/h5-17,20,33H,18-19,21H2,1-4H3/b23-17-
InChIKeyHEWOUZLNNFQWJW-QJOMJCCJSA-N
XLogP4.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,5-dimethoxyphenyl]-2-(3,4-dimethoxyphenyl)ethanone
CID 10555524
[4-(bromomethyl)-2-methoxyphenyl]methoxy-tert-butyl-diphenylsilane
CID 171654224
(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dien-1-ol
CID 10740934
[3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate
CID 135010974
tert-butyl-[(2E,6E,10Z)-3-ethyl-7,11-dimethyltrideca-2,6,10-trienoxy]-diphenylsilane
CID 10624878
[(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate
CID 10553464
[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
CID 56600054
tert-butyl-[(E,5R,7R,8R)-5-[(3,4-dimethoxyphenyl)methoxy]-3-iodo-8-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]non-2-enoxy]-diphenylsilane
CID 11147284
[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate
CID 23254753
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
CID 134889501
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate (CID 10627315) is [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate is COc1cc(C/C(=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is HEWOUZLNNFQWJW-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H33F3O6SSi/c1-28(2,3)40(24-11-7-5-8-12-24,25-13-9-6-10-14-25)37-18-17-23(21-33)19-22-15-16-26(27(20-22)36-4)38-39(34,35)29(30,31)32/h5-17,20,33H,18-19,21H2,1-4H3/b23-17-.
What are the key properties of [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate?
[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 594.72 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10627315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).