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

C21H42O4Si2 — CID 11618523

IUPACtrans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCC/C=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)26(7,8)24-13-11-12-17-18(23)14-16(22)15-19(17)25-27(9,10)21(4,5)6/h12,18-19,23H,11,13-15H2,1-10H3/b17-12+/t18-,19-/m1/s1
InChIKeyIOFTZPBXBCJAPO-JBZHALFFSA-N
MW414.74 g/mol
LogP5.44
Rot. Bonds6

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

trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one (PubChem CID 11618523) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one
PubChem CID11618523
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Nametrans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCC/C=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)26(7,8)24-13-11-12-17-18(23)14-16(22)15-19(17)25-27(9,10)21(4,5)6/h12,18-19,23H,11,13-15H2,1-10H3/b17-12+/t18-,19-/m1/s1
InChIKeyIOFTZPBXBCJAPO-JBZHALFFSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
The IUPAC name of trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one (CID 11618523) is trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one.
What is the SMILES notation for trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
The canonical SMILES for trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one is CC(C)(C)[Si](C)(C)OCC/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,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
The InChIKey is IOFTZPBXBCJAPO-JBZHALFFSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-20(2,3)26(7,8)24-13-11-12-17-18(23)14-16(22)15-19(17)25-27(9,10)21(4,5)6/h12,18-19,23H,11,13-15H2,1-10H3/b17-12+/t18-,19-/m1/s1.
What are the key properties of trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one?
trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one has a molecular weight of 414.74 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-hydroxycyclohexan-1-one is sourced from PubChem (CID 11618523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).