trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate

C13H24O4Si — CID 10869440

IUPACtrans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate
SMILESCC[C@H]1C(O[Si](C)(C)C)CCC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C13H24O4Si/c1-6-9-11(17-18(3,4)5)8-7-10(14)12(9)13(15)16-2/h9,11-12H,6-8H2,1-5H3/t9-,11?,12-/m0/s1
InChIKeyNFCPXOBAYZCOTO-VAGKLZBCSA-N
MW272.42 g/mol
LogP2.38
Rot. Bonds4

About trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate

trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate (PubChem CID 10869440) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate
PubChem CID10869440
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Nametrans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate
SMILESCC[C@H]1C(O[Si](C)(C)C)CCC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C13H24O4Si/c1-6-9-11(17-18(3,4)5)8-7-10(14)12(9)13(15)16-2/h9,11-12H,6-8H2,1-5H3/t9-,11?,12-/m0/s1
InChIKeyNFCPXOBAYZCOTO-VAGKLZBCSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.38
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate (CID 10869440) is trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate is CC[C@H]1C(O[Si](C)(C)C)CCC(=O)[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate?
The InChIKey is NFCPXOBAYZCOTO-VAGKLZBCSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-6-9-11(17-18(3,4)5)8-7-10(14)12(9)13(15)16-2/h9,11-12H,6-8H2,1-5H3/t9-,11?,12-/m0/s1.
What are the key properties of trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate?
trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate has a molecular weight of 272.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-ethyl-6-oxo-3-trimethylsilyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 10869440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).