(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one

C18H28O3Si — CID 10245479

IUPAC(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one
SMILESCc1ccc([C@]2(CO)CCC2=O)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C18H28O3Si/c1-13-7-8-14(18(12-19)10-9-16(18)20)15(11-13)21-22(5,6)17(2,3)4/h7-8,11,19H,9-10,12H2,1-6H3/t18-/m1/s1
InChIKeyKODZYCQVFLTTKE-GOSISDBHSA-N
MW320.50 g/mol
LogP3.97
Rot. Bonds4

About (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one

(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one (PubChem CID 10245479) has the molecular formula C18H28O3Si and a molecular weight of 320.50 g/mol. Its IUPAC name is (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one
PubChem CID10245479
Molecular FormulaC18H28O3Si
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one
SMILESCc1ccc([C@]2(CO)CCC2=O)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C18H28O3Si/c1-13-7-8-14(18(12-19)10-9-16(18)20)15(11-13)21-22(5,6)17(2,3)4/h7-8,11,19H,9-10,12H2,1-6H3/t18-/m1/s1
InChIKeyKODZYCQVFLTTKE-GOSISDBHSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.97
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

1-[1-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-hydroxyethyl]cyclopropan-1-ol
CID 10980218
6-[tert-butyl(dimethyl)silyl]oxy-3,13-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 59095647
[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methanol
CID 139943085
[1-[[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-methylphenyl]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 174237238
[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 91995141
4-amino-6-[tert-butyl(dimethyl)silyl]oxybenzene-1,3-dicarboxylic acid
CID 167716868
4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid
CID 67584788
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
CID 11015109
[1-(2-fluoro-5-methylphenoxy)cyclopropyl]methanol
CID 130480899
1-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethanone
CID 10617602
6-[tert-butyl(dimethyl)silyl]oxy-4,4,7-trimethyl-3H-naphthalene-1-carboxylic acid
CID 21107237
tert-butyl-dimethyl-[4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]naphthalen-1-yl]oxysilane
CID 10604266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one?
The IUPAC name of (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one (CID 10245479) is (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one.
What is the SMILES notation for (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one?
The canonical SMILES for (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one is Cc1ccc([C@]2(CO)CCC2=O)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one?
The InChIKey is KODZYCQVFLTTKE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-13-7-8-14(18(12-19)10-9-16(18)20)15(11-13)21-22(5,6)17(2,3)4/h7-8,11,19H,9-10,12H2,1-6H3/t18-/m1/s1.
What are the key properties of (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one?
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one has a molecular weight of 320.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-2-(hydroxymethyl)cyclobutan-1-one is sourced from PubChem (CID 10245479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).