diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate

C21H36O6Si — CID 177462555

IUPACdiethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate
SMILESC/C=C(\O[C@@H]1C=CC[C@H](C(=O)OCC)[C@H]1C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O6Si/c1-9-17(27-28(7,8)21(4,5)6)26-16-14-12-13-15(19(22)24-10-2)18(16)20(23)25-11-3/h9,12,14-16,18H,10-11,13H2,1-8H3/b17-9+/t15-,16+,18+/m0/s1
InChIKeyVIYAHODVBIUDAR-SXWVOLIRSA-N
MW412.60 g/mol
LogP4.57
Rot. Bonds8

About diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate

diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 177462555) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID177462555
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Namediethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate
SMILESC/C=C(\O[C@@H]1C=CC[C@H](C(=O)OCC)[C@H]1C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O6Si/c1-9-17(27-28(7,8)21(4,5)6)26-16-14-12-13-15(19(22)24-10-2)18(16)20(23)25-11-3/h9,12,14-16,18H,10-11,13H2,1-8H3/b17-9+/t15-,16+,18+/m0/s1
InChIKeyVIYAHODVBIUDAR-SXWVOLIRSA-N
XLogP4.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134889758
[tert-butyl(dimethyl)silyl] 2-[(2S,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134930555
[tert-butyl(dimethyl)silyl] 2-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931472
[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethenoxymethyl]-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931717
[tert-butyl(dimethyl)silyl] 2-[(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931795
Dimethyl 3-trimethylsilyloxycyclohex-4-ene-1,2-dicarboxylate
CID 22467099
2-O-methoxycarbonyl 1-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 58681977
1-O-methoxycarbonyl 2-O-methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 58682008
2-O-methoxycarbonyl 1-O-methyl (1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 91245897
1-O-methoxycarbonyl 2-O-methyl (1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 91603030
3-Triethoxysilylpropyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140190610
[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylate
CID 10072878

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate (CID 177462555) is diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate is C/C=C(\O[C@@H]1C=CC[C@H](C(=O)OCC)[C@H]1C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is VIYAHODVBIUDAR-SXWVOLIRSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-9-17(27-28(7,8)21(4,5)6)26-16-14-12-13-15(19(22)24-10-2)18(16)20(23)25-11-3/h9,12,14-16,18H,10-11,13H2,1-8H3/b17-9+/t15-,16+,18+/m0/s1.
What are the key properties of diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate?
diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 412.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,3R)-3-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 177462555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).