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

C19H36O2Si — CID 102257279

IUPAC1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C
InChIInChI=1S/C19H36O2Si/c1-9-19(20)18-11-10-17(12-16(18)8)21-22(13(2)3,14(4)5)15(6)7/h12-16,18H,9-11H2,1-8H3/t16-,18+/m0/s1
InChIKeyVFDGWMACKZAWPI-FUHWJXTLSA-N
MW324.58 g/mol
LogP6.09
Rot. Bonds7

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

1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one (PubChem CID 102257279) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
PubChem CID102257279
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C
InChIInChI=1S/C19H36O2Si/c1-9-19(20)18-11-10-17(12-16(18)8)21-22(13(2)3,14(4)5)15(6)7/h12-16,18H,9-11H2,1-8H3/t16-,18+/m0/s1
InChIKeyVFDGWMACKZAWPI-FUHWJXTLSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 56.09
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)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
The IUPAC name of 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one (CID 102257279) is 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one is CCC(=O)[C@@H]1CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C.
What is the InChIKey of 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
The InChIKey is VFDGWMACKZAWPI-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-9-19(20)18-11-10-17(12-16(18)8)21-22(13(2)3,14(4)5)15(6)7/h12-16,18H,9-11H2,1-8H3/t16-,18+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one?
1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one has a molecular weight of 324.58 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one is sourced from PubChem (CID 102257279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).