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

C16H30O2Si — CID 134977340

IUPAC1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1C
InChIInChI=1S/C16H30O2Si/c1-8-15(17)14-10-9-13(11-12(14)2)18-19(6,7)16(3,4)5/h11-12,14H,8-10H2,1-7H3/t12-,14+/m0/s1
InChIKeyPVUFIWGSSZIVES-GXTWGEPZSA-N
MW282.50 g/mol
LogP4.92
Rot. Bonds4

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

1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one (PubChem CID 134977340) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one
PubChem CID134977340
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1C
InChIInChI=1S/C16H30O2Si/c1-8-15(17)14-10-9-13(11-12(14)2)18-19(6,7)16(3,4)5/h11-12,14H,8-10H2,1-7H3/t12-,14+/m0/s1
InChIKeyPVUFIWGSSZIVES-GXTWGEPZSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.92
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)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one (CID 134977340) is 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one is CCC(=O)[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1C.
What is the InChIKey of 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one?
The InChIKey is PVUFIWGSSZIVES-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-8-15(17)14-10-9-13(11-12(14)2)18-19(6,7)16(3,4)5/h11-12,14H,8-10H2,1-7H3/t12-,14+/m0/s1.
What are the key properties of 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one?
1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one is sourced from PubChem (CID 134977340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).