[(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate

C16H30O3Si — CID 67640795

IUPAC[(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(O[Si](C)(C)C(C)(C)C)CC=CC[C@H]1C
InChIInChI=1S/C16H30O3Si/c1-13-10-8-9-11-16(13,12-18-14(2)17)19-20(6,7)15(3,4)5/h8-9,13H,10-12H2,1-7H3/t13-,16-/m1/s1
InChIKeyHQXLGIWWDUSBTN-CZUORRHYSA-N
MW298.50 g/mol
LogP4.30
Rot. Bonds4

About [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate

[(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate (PubChem CID 67640795) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate
PubChem CID67640795
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name[(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@]1(O[Si](C)(C)C(C)(C)C)CC=CC[C@H]1C
InChIInChI=1S/C16H30O3Si/c1-13-10-8-9-11-16(13,12-18-14(2)17)19-20(6,7)15(3,4)5/h8-9,13H,10-12H2,1-7H3/t13-,16-/m1/s1
InChIKeyHQXLGIWWDUSBTN-CZUORRHYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
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

tert-butyl-[(1S,2S)-1-ethyl-2-methylcyclopropyl]oxy-dimethylsilane
CID 101080937
1-[(1R,6S)-1-chloro-6-methylcyclohex-3-en-1-yl]ethanone
CID 131018953
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
1-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]propan-2-one
CID 123838797
(1-tert-butylcyclopentyl)methyl acetate
CID 21363579
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
[2-[tert-butyl(dimethyl)silyl]oxy-1-[(1S)-cyclohex-3-en-1-yl]ethyl] acetate
CID 67640794
tert-butyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxobutanoate
CID 102220994
(1-but-3-enylcyclopent-3-en-1-yl)oxy-tert-butyl-dimethylsilane
CID 11470770
7-[tert-butyl(dimethyl)silyl]oxyheptyl acetate
CID 102305322

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate (CID 67640795) is [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@]1(O[Si](C)(C)C(C)(C)C)CC=CC[C@H]1C.
What is the InChIKey of [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate?
The InChIKey is HQXLGIWWDUSBTN-CZUORRHYSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-13-10-8-9-11-16(13,12-18-14(2)17)19-20(6,7)15(3,4)5/h8-9,13H,10-12H2,1-7H3/t13-,16-/m1/s1.
What are the key properties of [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate?
[(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate has a molecular weight of 298.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 67640795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).