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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Related Compounds

[(2S)-pent-4-en-2-yl] 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-prop-2-enylcyclohexyl]acetate
CID 16120574
trans-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1,2-dimethyl-6-oxocyclohexane-1-carbaldehyde
CID 134944202
cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11243948
ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate
CID 46848802
Methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate
CID 101134352
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 101438604
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658
methyl (1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066659
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066660
methyl (1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066661

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).