(2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one

C21H32O3Si — CID 134958231

IUPAC(2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C(C[C@H](O)C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H32O3Si/c1-21(2,3)25(4,5)24-18-13-11-16(12-14-18)15-19(22)20(23)17-9-7-6-8-10-17/h6-11,18-19,22H,12-15H2,1-5H3/t18-,19+/m1/s1
InChIKeyLTMQUSHWOYRAJX-MOPGFXCFSA-N
MW360.57 g/mol
LogP5.12
Rot. Bonds6

About (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one

(2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one (PubChem CID 134958231) has the molecular formula C21H32O3Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one
PubChem CID134958231
Molecular FormulaC21H32O3Si
Molecular Weight360.57 g/mol
Exact Mass360.21
IUPAC Name(2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C(C[C@H](O)C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H32O3Si/c1-21(2,3)25(4,5)24-18-13-11-16(12-14-18)15-19(22)20(23)17-9-7-6-8-10-17/h6-11,18-19,22H,12-15H2,1-5H3/t18-,19+/m1/s1
InChIKeyLTMQUSHWOYRAJX-MOPGFXCFSA-N
XLogP5.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one
CID 177472539
tert-butyl-[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]oxycyclohex-3-en-1-yl]oxy-dimethylsilane
CID 142783605
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(5S)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
CID 102262809
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
1-benzoyl-4-[tert-butyl(dimethyl)silyl]oxyazocan-2-one
CID 134918210
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
CID 102274261
[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]methanol
CID 46193781
[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate
CID 100997154
[(1R,3E,6S)-3-butan-2-yl-6-[tert-butyl(dimethyl)silyl]oxycyclooct-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10906055
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one?
The IUPAC name of (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one (CID 134958231) is (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one.
What is the SMILES notation for (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one?
The canonical SMILES for (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC=C(C[C@H](O)C(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one?
The InChIKey is LTMQUSHWOYRAJX-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H32O3Si/c1-21(2,3)25(4,5)24-18-13-11-16(12-14-18)15-19(22)20(23)17-9-7-6-8-10-17/h6-11,18-19,22H,12-15H2,1-5H3/t18-,19+/m1/s1.
What are the key properties of (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one?
(2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one has a molecular weight of 360.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one is sourced from PubChem (CID 134958231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).