5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one

C24H30O3Si — CID 140892968

IUPAC5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)C=C(O)C1
InChIInChI=1S/C24H30O3Si/c1-23(2,3)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)27-18-24(4)16-19(25)15-20(26)17-24/h5-15,25H,16-18H2,1-4H3
InChIKeyMJATUSDWAQSZKX-UHFFFAOYSA-N
MW394.59 g/mol
LogP4.37
Rot. Bonds5

About 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one

5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 140892968) has the molecular formula C24H30O3Si and a molecular weight of 394.59 g/mol. Its IUPAC name is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one
PubChem CID140892968
Molecular FormulaC24H30O3Si
Molecular Weight394.59 g/mol
Exact Mass394.20
IUPAC Name5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)C=C(O)C1
InChIInChI=1S/C24H30O3Si/c1-23(2,3)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)27-18-24(4)16-19(25)15-20(26)17-24/h5-15,25H,16-18H2,1-4H3
InChIKeyMJATUSDWAQSZKX-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-1,3-oxazolidin-2-one
CID 23651169
tert-butyl-[(2-methylthiiran-2-yl)methoxy]-diphenylsilane
CID 140876888
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;[1-(hydroxymethyl)cyclopropyl]methanol
CID 159943416
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
methyl (2Z)-2-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-2-ylidene]propanoate
CID 101152428
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 135075131
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 11014406
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-2-yl] acetate
CID 67792078
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564

Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one (CID 140892968) is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one is CC1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)C=C(O)C1.
What is the InChIKey of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
The InChIKey is MJATUSDWAQSZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3Si/c1-23(2,3)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)27-18-24(4)16-19(25)15-20(26)17-24/h5-15,25H,16-18H2,1-4H3.
What are the key properties of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one?
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one has a molecular weight of 394.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 140892968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).