6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one

C18H34O3Si — CID 10980334

IUPAC6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@@H](CC(O)C1C(=O)C=CCC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-13(21-22(7,8)17(2,3)4)12-15(20)16-14(19)10-9-11-18(16,5)6/h9-10,13,15-16,20H,11-12H2,1-8H3/t13-,15?,16?/m0/s1
InChIKeyXLNUYOHDLJSRDX-JEYLPNPQSA-N
MW326.55 g/mol
LogP4.32
Rot. Bonds5

About 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one

6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 10980334) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID10980334
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@@H](CC(O)C1C(=O)C=CCC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-13(21-22(7,8)17(2,3)4)12-15(20)16-14(19)10-9-11-18(16,5)6/h9-10,13,15-16,20H,11-12H2,1-8H3/t13-,15?,16?/m0/s1
InChIKeyXLNUYOHDLJSRDX-JEYLPNPQSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.32
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

(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041222
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
6-[3-[Tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
CID 52921111
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
(2S,3aS,7aR)-7a-(3-((tert-butyldimethylsilyl)oxy)propyl)-2-hydroxy-3,3-dimethyl-1,2,3,3a,4,7a-hexahydro-5H-inden-5-one
CID 162786843
(5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
CID 140798051
5-[1-[Tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]-2,6,6-trimethylcyclohex-2-en-1-one
CID 173684607
5-[(E)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-4-ethylcyclohex-2-en-1-one
CID 9796642
(E,5R,6S,7R)-7-[diethyl(propan-2-yl)silyl]oxy-5-hydroxy-2,6-dimethyldec-8-en-3-one
CID 10882440
trans-(2S,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-3-[(E)-oct-1-enyl]cyclohexan-1-one
CID 11165784
6-(5-Oxo-1-triethylsilyloxyhexyl)cyclohex-2-en-1-one
CID 15091065
(2E,5S,7S,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-ethyl-8-hydroxy-5,7-dimethyltrideca-2,12-dien-6-one
CID 16663542

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one (CID 10980334) is 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one is C[C@@H](CC(O)C1C(=O)C=CCC1(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XLNUYOHDLJSRDX-JEYLPNPQSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-13(21-22(7,8)17(2,3)4)12-15(20)16-14(19)10-9-11-18(16,5)6/h9-10,13,15-16,20H,11-12H2,1-8H3/t13-,15?,16?/m0/s1.
What are the key properties of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one?
6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 326.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10980334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).