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

C20H38O3Si — CID 11810387

IUPAC6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CC[C@H](C)O[Si](C)(C)C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C20H38O3Si/c1-10-22-16-13-18(21)17(20(6,7)14-16)12-11-15(2)23-24(8,9)19(3,4)5/h13,15,17H,10-12,14H2,1-9H3/t15-,17?/m0/s1
InChIKeyFGIHLXFNXIHTBS-MYJWUSKBSA-N
MW354.61 g/mol
LogP5.71
Rot. Bonds7

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

6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 11810387) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID11810387
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CC[C@H](C)O[Si](C)(C)C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C20H38O3Si/c1-10-22-16-13-18(21)17(20(6,7)14-16)12-11-15(2)23-24(8,9)19(3,4)5/h13,15,17H,10-12,14H2,1-9H3/t15-,17?/m0/s1
InChIKeyFGIHLXFNXIHTBS-MYJWUSKBSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.71
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

(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
CID 129409580
(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,6-dimethylpyran-3-one
CID 11186113
(4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxetan-2-one
CID 134892692
6-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 135011565
tert-butyl-[(2S)-4-iodobutan-2-yl]oxy-dimethylsilane
CID 10946949
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
(3R)-3-[tert-butyl(dimethyl)silyl]oxybutan-1-amine
CID 88577810
tert-butyl-(4-iodobutan-2-yloxy)-dimethylsilane
CID 11130810
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
butan-2-yloxy-tert-butyl-dimethylsilane;methane
CID 158755840
3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
CID 11095025

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one (CID 11810387) is 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one is CCOC1=CC(=O)C(CC[C@H](C)O[Si](C)(C)C(C)(C)C)C(C)(C)C1.
What is the InChIKey of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FGIHLXFNXIHTBS-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-10-22-16-13-18(21)17(20(6,7)14-16)12-11-15(2)23-24(8,9)19(3,4)5/h13,15,17H,10-12,14H2,1-9H3/t15-,17?/m0/s1.
What are the key properties of 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one?
6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 354.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11810387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).