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

C17H30O4Si — CID 11336364

IUPACtrans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate
SMILESC=C[C@@]1(C)C(C(=O)OC)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-9-17(5)13(21-22(7,8)16(2,3)4)11-10-12(18)14(17)15(19)20-6/h9,13-14H,1,10-11H2,2-8H3/t13-,14?,17+/m0/s1
InChIKeyHMDNDESAMKMITC-BHVXPOTESA-N
MW326.51 g/mol
LogP3.72
Rot. Bonds4

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

trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate (PubChem CID 11336364) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate
PubChem CID11336364
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Nametrans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate
SMILESC=C[C@@]1(C)C(C(=O)OC)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O4Si/c1-9-17(5)13(21-22(7,8)16(2,3)4)11-10-12(18)14(17)15(19)20-6/h9,13-14H,1,10-11H2,2-8H3/t13-,14?,17+/m0/s1
InChIKeyHMDNDESAMKMITC-BHVXPOTESA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate (CID 11336364) is trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate is C=C[C@@]1(C)C(C(=O)OC)C(=O)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is HMDNDESAMKMITC-BHVXPOTESA-N. The full InChI is InChI=1S/C17H30O4Si/c1-9-17(5)13(21-22(7,8)16(2,3)4)11-10-12(18)14(17)15(19)20-6/h9,13-14H,1,10-11H2,2-8H3/t13-,14?,17+/m0/s1.
What are the key properties of trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate?
trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11336364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).