[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate

C41H49FO6Si — CID 88522855

IUPAC[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate
SMILESCCC(=O)OOC1CC(c2ccc(F)c(C)c2)=C(/C=C/[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C41H49FO6Si/c1-8-38(43)47-46-32-25-35(29-19-22-37(42)28(2)23-29)36(41(6,7)27-32)21-20-30-24-31(26-39(44)45-30)48-49(40(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-23,30-32H,8,24-27H2,1-7H3/b21-20+/t30-,31-,32?/m1/s1
InChIKeyWAMJUVTZGOHLIU-QRWBKNFPSA-N
MW684.92 g/mol
LogP8.17
Rot. Bonds10

About [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate

[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate (PubChem CID 88522855) has the molecular formula C41H49FO6Si and a molecular weight of 684.92 g/mol. Its IUPAC name is [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate.

Molecular Properties

Compound Name[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate
PubChem CID88522855
Molecular FormulaC41H49FO6Si
Molecular Weight684.92 g/mol
Exact Mass684.33
IUPAC Name[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate
SMILESCCC(=O)OOC1CC(c2ccc(F)c(C)c2)=C(/C=C/[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C41H49FO6Si/c1-8-38(43)47-46-32-25-35(29-19-22-37(42)28(2)23-29)36(41(6,7)27-32)21-20-30-24-31(26-39(44)45-30)48-49(40(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-23,30-32H,8,24-27H2,1-7H3/b21-20+/t30-,31-,32?/m1/s1
InChIKeyWAMJUVTZGOHLIU-QRWBKNFPSA-N
XLogP8.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate with MolForge

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Related Compounds

(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-[4-(4-fluoro-3-methylphenyl)-4-oxobutoxy]-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18644470
1-[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethylcyclohex-3-en-1-yl]pyrrolidine-2,5-dione
CID 88522873
[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate
CID 67901133
(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 88510906
(4R,6S)-6-[(E)-2-[3-(4-fluoro-3-methylphenyl)-1,5,8,8-tetramethyl-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-4-hydroxyoxan-2-one
CID 67929109
4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one
CID 67920901
N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide
CID 67921468
6-[2-[2-(3,4-difluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67923659
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
(4S,6R)-6-[2-[4-(4-fluorophenyl)-2,2-dimethylthiochromen-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70360455
(4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2S)-4-(3,3-dimethyloxiran-2-yl)-2-hydroxybutan-2-yl]oxolan-2-one
CID 100945934
(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 88615917

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate?
The IUPAC name of [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate (CID 88522855) is [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate.
What is the SMILES notation for [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate?
The canonical SMILES for [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate is CCC(=O)OOC1CC(c2ccc(F)c(C)c2)=C(/C=C/[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)C(C)(C)C1.
What is the InChIKey of [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate?
The InChIKey is WAMJUVTZGOHLIU-QRWBKNFPSA-N. The full InChI is InChI=1S/C41H49FO6Si/c1-8-38(43)47-46-32-25-35(29-19-22-37(42)28(2)23-29)36(41(6,7)27-32)21-20-30-24-31(26-39(44)45-30)48-49(40(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-23,30-32H,8,24-27H2,1-7H3/b21-20+/t30-,31-,32?/m1/s1.
What are the key properties of [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate?
[4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate has a molecular weight of 684.92 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethenyl]-3-(4-fluoro-3-methylphenyl)-5,5-dimethylcyclohex-3-en-1-yl] propaneperoxoate is sourced from PubChem (CID 88522855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).