1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone

C16H30O2Si — CID 134835363

IUPAC1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H30O2Si/c1-11-9-14(10-12(2)15(11)13(3)17)18-19(7,8)16(4,5)6/h9,11-12,15H,10H2,1-8H3/t11-,12-,15-/m0/s1
InChIKeyAXHLXKXOKMIONN-HUBLWGQQSA-N
MW282.50 g/mol
LogP4.77
Rot. Bonds3

About 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone

1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone (PubChem CID 134835363) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
PubChem CID134835363
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H30O2Si/c1-11-9-14(10-12(2)15(11)13(3)17)18-19(7,8)16(4,5)6/h9,11-12,15H,10H2,1-8H3/t11-,12-,15-/m0/s1
InChIKeyAXHLXKXOKMIONN-HUBLWGQQSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone (CID 134835363) is 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone is CC(=O)[C@H]1[C@@H](C)C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
The InChIKey is AXHLXKXOKMIONN-HUBLWGQQSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-11-9-14(10-12(2)15(11)13(3)17)18-19(7,8)16(4,5)6/h9,11-12,15H,10H2,1-8H3/t11-,12-,15-/m0/s1.
What are the key properties of 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone?
1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone has a molecular weight of 282.50 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 134835363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).