trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one

C21H42O4Si2 — CID 141246770

IUPACtrans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one
SMILESCC/C(O[Si](C)(C)C(C)(C)C)=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-12-17(24-26(8,9)20(2,3)4)19-16(23)13-15(22)14-18(19)25-27(10,11)21(5,6)7/h16,18,23H,12-14H2,1-11H3/b19-17-/t16-,18-/m1/s1
InChIKeyOMHMZVFPPMWXGT-TWRXYYHBSA-N
MW414.74 g/mol
LogP5.79
Rot. Bonds5

About trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one

trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one (PubChem CID 141246770) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one
PubChem CID141246770
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Nametrans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one
SMILESCC/C(O[Si](C)(C)C(C)(C)C)=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-12-17(24-26(8,9)20(2,3)4)19-16(23)13-15(22)14-18(19)25-27(10,11)21(5,6)7/h16,18,23H,12-14H2,1-11H3/b19-17-/t16-,18-/m1/s1
InChIKeyOMHMZVFPPMWXGT-TWRXYYHBSA-N
XLogP5.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 55.79
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
The IUPAC name of trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one (CID 141246770) is trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one.
What is the SMILES notation for trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
The canonical SMILES for trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one is CC/C(O[Si](C)(C)C(C)(C)C)=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
The InChIKey is OMHMZVFPPMWXGT-TWRXYYHBSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-12-17(24-26(8,9)20(2,3)4)19-16(23)13-15(22)14-18(19)25-27(10,11)21(5,6)7/h16,18,23H,12-14H2,1-11H3/b19-17-/t16-,18-/m1/s1.
What are the key properties of trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one has a molecular weight of 414.74 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4Z,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[1-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one is sourced from PubChem (CID 141246770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).