1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one

C20H38O2Si — CID 102257272

IUPAC1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-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)C)=C[C@@H]1C
InChIInChI=1S/C20H38O2Si/c1-10-19(21)18-11-17(9)20(12-16(18)8)22-23(13(2)3,14(4)5)15(6)7/h12-18H,10-11H2,1-9H3/t16-,17-,18+/m0/s1
InChIKeyUOUKFLUXMJXKKV-OKZBNKHCSA-N
MW338.61 g/mol
LogP6.33
Rot. Bonds7

About 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one

1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one (PubChem CID 102257272) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
PubChem CID102257272
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-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)C)=C[C@@H]1C
InChIInChI=1S/C20H38O2Si/c1-10-19(21)18-11-17(9)20(12-16(18)8)22-23(13(2)3,14(4)5)15(6)7/h12-18H,10-11H2,1-9H3/t16-,17-,18+/m0/s1
InChIKeyUOUKFLUXMJXKKV-OKZBNKHCSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 56.33
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)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one (CID 102257272) is 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-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)C)=C[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
The InChIKey is UOUKFLUXMJXKKV-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-10-19(21)18-11-17(9)20(12-16(18)8)22-23(13(2)3,14(4)5)15(6)7/h12-18H,10-11H2,1-9H3/t16-,17-,18+/m0/s1.
What are the key properties of 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one has a molecular weight of 338.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one is sourced from PubChem (CID 102257272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).