trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one

C17H30O3Si — CID 53260830

IUPACtrans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one
SMILESC=C[C@@]1(C)/C(=C/OC)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-9-17(5)13(12-19-6)14(18)10-11-15(17)20-21(7,8)16(2,3)4/h9,12,15H,1,10-11H2,2-8H3/b13-12+/t15-,17-/m0/s1
InChIKeySUXLUYLKTHPFSD-FVOQVABISA-N
MW310.51 g/mol
LogP4.46
Rot. Bonds4

About trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one

trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one (PubChem CID 53260830) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one
PubChem CID53260830
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Nametrans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one
SMILESC=C[C@@]1(C)/C(=C/OC)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-9-17(5)13(12-19-6)14(18)10-11-15(17)20-21(7,8)16(2,3)4/h9,12,15H,1,10-11H2,2-8H3/b13-12+/t15-,17-/m0/s1
InChIKeySUXLUYLKTHPFSD-FVOQVABISA-N
XLogP4.46
TPSA35.53 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 ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one?
The IUPAC name of trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one (CID 53260830) is trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one?
The canonical SMILES for trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one is C=C[C@@]1(C)/C(=C/OC)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one?
The InChIKey is SUXLUYLKTHPFSD-FVOQVABISA-N. The full InChI is InChI=1S/C17H30O3Si/c1-9-17(5)13(12-19-6)14(18)10-11-15(17)20-21(7,8)16(2,3)4/h9,12,15H,1,10-11H2,2-8H3/b13-12+/t15-,17-/m0/s1.
What are the key properties of trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one?
trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one has a molecular weight of 310.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2Z,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-(methoxymethylidene)-3-methylcyclohexan-1-one is sourced from PubChem (CID 53260830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).