trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde

C17H30O3Si — CID 134944202

IUPACtrans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde
SMILESC=C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)C1(C)C=O
InChIInChI=1S/C17H30O3Si/c1-9-16(5)14(20-21(7,8)15(2,3)4)11-10-13(19)17(16,6)12-18/h9,12,14H,1,10-11H2,2-8H3/t14-,16+,17?/m0/s1
InChIKeySGJSOLRIQYDKGS-NOYLFRNESA-N
MW310.51 g/mol
LogP4.14
Rot. Bonds4

About trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde

trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde (PubChem CID 134944202) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde
PubChem CID134944202
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Nametrans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde
SMILESC=C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)C1(C)C=O
InChIInChI=1S/C17H30O3Si/c1-9-16(5)14(20-21(7,8)15(2,3)4)11-10-13(19)17(16,6)12-18/h9,12,14H,1,10-11H2,2-8H3/t14-,16+,17?/m0/s1
InChIKeySGJSOLRIQYDKGS-NOYLFRNESA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde?
The IUPAC name of trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde (CID 134944202) is trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde is C=C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)C1(C)C=O.
What is the InChIKey of trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde?
The InChIKey is SGJSOLRIQYDKGS-NOYLFRNESA-N. The full InChI is InChI=1S/C17H30O3Si/c1-9-16(5)14(20-21(7,8)15(2,3)4)11-10-13(19)17(16,6)12-18/h9,12,14H,1,10-11H2,2-8H3/t14-,16+,17?/m0/s1.
What are the key properties of trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde?
trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde has a molecular weight of 310.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 134944202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).