ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate

C26H50O5Si2 — CID 134835113

IUPACethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate
SMILESC/C=C/C(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OCC
InChIInChI=1S/C26H50O5Si2/c1-13-15-22(31-33(11,12)26(6,7)8)24-19(18-23(28)29-14-2)21(17-16-20(24)27)30-32(9,10)25(3,4)5/h13,15,19,21-22,24H,14,16-18H2,1-12H3/b15-13+/t19-,21-,22?,24+/m0/s1
InChIKeyYMHKOFUEFYHZDT-BOVRGLCKSA-N
MW498.85 g/mol
LogP6.89
Rot. Bonds9

About ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate

ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate (PubChem CID 134835113) has the molecular formula C26H50O5Si2 and a molecular weight of 498.85 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate
PubChem CID134835113
Molecular FormulaC26H50O5Si2
Molecular Weight498.85 g/mol
Exact Mass498.32
IUPAC Nameethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate
SMILESC/C=C/C(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OCC
InChIInChI=1S/C26H50O5Si2/c1-13-15-22(31-33(11,12)26(6,7)8)24-19(18-23(28)29-14-2)21(17-16-20(24)27)30-32(9,10)25(3,4)5/h13,15,19,21-22,24H,14,16-18H2,1-12H3/b15-13+/t19-,21-,22?,24+/m0/s1
InChIKeyYMHKOFUEFYHZDT-BOVRGLCKSA-N
XLogP6.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1R,2S,5S)-2-[(Z,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
CID 14561345
[(2S)-pent-4-en-2-yl] 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclohexyl]acetate
CID 16120574
(4S,6Z,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,8,8a,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 16120631
ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate
CID 101131247
(1R,4aR,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-prop-1-enyl]-4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione
CID 134835114
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118
ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
CID 134872928
ethyl 2-[(1R,2S,5S)-2-[(Z,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
CID 11081153
ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1R)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate
CID 11478271
ethyl 2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2-prop-2-enylcyclohexyl]acetate
CID 11646085
methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate
CID 101131253
ethyl 2-[(1R,2S,5S)-3-oxo-5-tributylsilyloxy-2-[(E,1R)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate
CID 101871679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate (CID 134835113) is ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate is C/C=C/C(O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate?
The InChIKey is YMHKOFUEFYHZDT-BOVRGLCKSA-N. The full InChI is InChI=1S/C26H50O5Si2/c1-13-15-22(31-33(11,12)26(6,7)8)24-19(18-23(28)29-14-2)21(17-16-20(24)27)30-32(9,10)25(3,4)5/h13,15,19,21-22,24H,14,16-18H2,1-12H3/b15-13+/t19-,21-,22?,24+/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate?
ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate has a molecular weight of 498.85 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-oxocyclohexyl]acetate is sourced from PubChem (CID 134835113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).