2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one

C23H44O2Si2 — CID 11101623

IUPAC2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one
SMILESC/C(=C\C[Si](C)(C)C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=CCCCC1=O
InChIInChI=1S/C23H44O2Si2/c1-18(15-16-26(6,7)8)19(2)17-22(20-13-11-12-14-21(20)24)25-27(9,10)23(3,4)5/h13,15,19,22H,11-12,14,16-17H2,1-10H3/b18-15+/t19-,22+/m1/s1
InChIKeyVGGIXWKFUJADIA-MPEHWXSUSA-N
MW408.78 g/mol
LogP7.37
Rot. Bonds8

About 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one

2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one (PubChem CID 11101623) has the molecular formula C23H44O2Si2 and a molecular weight of 408.78 g/mol. Its IUPAC name is 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one
PubChem CID11101623
Molecular FormulaC23H44O2Si2
Molecular Weight408.78 g/mol
Exact Mass408.29
IUPAC Name2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one
SMILESC/C(=C\C[Si](C)(C)C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=CCCCC1=O
InChIInChI=1S/C23H44O2Si2/c1-18(15-16-26(6,7)8)19(2)17-22(20-13-11-12-14-21(20)24)25-27(9,10)23(3,4)5/h13,15,19,22H,11-12,14,16-17H2,1-10H3/b18-15+/t19-,22+/m1/s1
InChIKeyVGGIXWKFUJADIA-MPEHWXSUSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.78
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-Butyl-2-methyl-5-methylidene-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
CID 16046348
(5R,6S)-6-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 102160299
(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 102160305
(1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 139037992
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
1-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-2-en-4-one
CID 102422283
(2S,3R,6S)-2-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,7-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 134834299
(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one
CID 134848908
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795

Frequently Asked Questions

What is the IUPAC name of 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one (CID 11101623) is 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one is C/C(=C\C[Si](C)(C)C)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)C1=CCCCC1=O.
What is the InChIKey of 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one?
The InChIKey is VGGIXWKFUJADIA-MPEHWXSUSA-N. The full InChI is InChI=1S/C23H44O2Si2/c1-18(15-16-26(6,7)8)19(2)17-22(20-13-11-12-14-21(20)24)25-27(9,10)23(3,4)5/h13,15,19,22H,11-12,14,16-17H2,1-10H3/b18-15+/t19-,22+/m1/s1.
What are the key properties of 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one?
2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one has a molecular weight of 408.78 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11101623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).