6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one

C31H40O3Si — CID 150353604

IUPAC6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one
SMILESCOc1ccc(CCC(=O)CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H40O3Si/c1-30(2,3)35(28-13-9-7-10-14-28,29-15-11-8-12-16-29)34-24-31(4,5)23-26(32)20-17-25-18-21-27(33-6)22-19-25/h7-16,18-19,21-22H,17,20,23-24H2,1-6H3
InChIKeyGUGGBUMRNHYBPL-UHFFFAOYSA-N
MW488.74 g/mol
LogP6.19
Rot. Bonds11

About 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one

6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one (PubChem CID 150353604) has the molecular formula C31H40O3Si and a molecular weight of 488.74 g/mol. Its IUPAC name is 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one
PubChem CID150353604
Molecular FormulaC31H40O3Si
Molecular Weight488.74 g/mol
Exact Mass488.27
IUPAC Name6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one
SMILESCOc1ccc(CCC(=O)CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C31H40O3Si/c1-30(2,3)35(28-13-9-7-10-14-28,29-15-11-8-12-16-29)34-24-31(4,5)23-26(32)20-17-25-18-21-27(33-6)22-19-25/h7-16,18-19,21-22H,17,20,23-24H2,1-6H3
InChIKeyGUGGBUMRNHYBPL-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
(E)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-2-methylpent-3-enoic acid
CID 102263688
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylpentanoate
CID 162445089
methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
CID 102211154
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
[11-(4-methoxyphenyl)-2-methylundecan-2-yl]-[[11-(4-methoxyphenyl)-2-methylundecan-2-yl]-diphenylsilyl]oxy-diphenylsilane
CID 57108762
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one?
The IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one (CID 150353604) is 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one.
What is the SMILES notation for 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one?
The canonical SMILES for 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one is COc1ccc(CCC(=O)CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one?
The InChIKey is GUGGBUMRNHYBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O3Si/c1-30(2,3)35(28-13-9-7-10-14-28,29-15-11-8-12-16-29)34-24-31(4,5)23-26(32)20-17-25-18-21-27(33-6)22-19-25/h7-16,18-19,21-22H,17,20,23-24H2,1-6H3.
What are the key properties of 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one?
6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one has a molecular weight of 488.74 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-5,5-dimethylhexan-3-one is sourced from PubChem (CID 150353604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).