1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one

C17H32O2Si — CID 102257278

IUPAC1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@H](C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1C
InChIInChI=1S/C17H32O2Si/c1-9-15(18)14-10-13(3)16(11-12(14)2)19-20(7,8)17(4,5)6/h11-14H,9-10H2,1-8H3/t12-,13-,14+/m0/s1
InChIKeyQHPYMAMQAIHUSS-MELADBBJSA-N
MW296.53 g/mol
LogP5.16
Rot. Bonds4

About 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one

1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one (PubChem CID 102257278) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one
PubChem CID102257278
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@H](C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1C
InChIInChI=1S/C17H32O2Si/c1-9-15(18)14-10-13(3)16(11-12(14)2)19-20(7,8)17(4,5)6/h11-14H,9-10H2,1-8H3/t12-,13-,14+/m0/s1
InChIKeyQHPYMAMQAIHUSS-MELADBBJSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.53
LogP ≤ 55.16
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,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one (CID 102257278) is 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one is CCC(=O)[C@@H]1C[C@H](C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one?
The InChIKey is QHPYMAMQAIHUSS-MELADBBJSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-9-15(18)14-10-13(3)16(11-12(14)2)19-20(7,8)17(4,5)6/h11-14H,9-10H2,1-8H3/t12-,13-,14+/m0/s1.
What are the key properties of 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one?
1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one has a molecular weight of 296.53 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one is sourced from PubChem (CID 102257278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).