methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate

C17H30O4Si — CID 177437951

IUPACmethyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate
SMILESC/C=C(\O[C@@H]1C=CCC[C@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-8-15(21-22(6,7)17(2,3)4)20-14-12-10-9-11-13(14)16(18)19-5/h8,10,12-14H,9,11H2,1-7H3/b15-8+/t13-,14-/m1/s1
InChIKeyZVCUHFLIKIWKLU-RNRBBCFGSA-N
MW326.51 g/mol
LogP4.39
Rot. Bonds5

About methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate

methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate (PubChem CID 177437951) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate
PubChem CID177437951
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Namemethyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate
SMILESC/C=C(\O[C@@H]1C=CCC[C@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-8-15(21-22(6,7)17(2,3)4)20-14-12-10-9-11-13(14)16(18)19-5/h8,10,12-14H,9,11H2,1-7H3/b15-8+/t13-,14-/m1/s1
InChIKeyZVCUHFLIKIWKLU-RNRBBCFGSA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate with MolForge

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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,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
methyl (1R,2R)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980044
methyl (1R,2S)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134991352
Methyl-2-methoxy-4-[(trimethylsilyl)oxy]cyclohex-3-ene-1-carboxylate
CID 15496370
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(Z)-prop-1-enyl]oxan-2-one
CID 59891839
(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 59891943
[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
CID 87957533
3-Triethoxysilylpropyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140190610
Buta-1,3-dienyl acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
CID 158411020
[(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
methyl (1R,2R)-2-methoxy-4-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 11230670

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate (CID 177437951) is methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate is C/C=C(\O[C@@H]1C=CCC[C@H]1C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate?
The InChIKey is ZVCUHFLIKIWKLU-RNRBBCFGSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-8-15(21-22(6,7)17(2,3)4)20-14-12-10-9-11-13(14)16(18)19-5/h8,10,12-14H,9,11H2,1-7H3/b15-8+/t13-,14-/m1/s1.
What are the key properties of methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate?
methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyprop-1-enoxy]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 177437951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).