dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate

C14H24O4Si — CID 12563458

IUPACdimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC=C(C[Si](C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C14H24O4Si/c1-17-13(15)11-7-6-10(9-19(3,4)5)8-12(11)14(16)18-2/h6,11-12H,7-9H2,1-5H3/t11-,12+/m0/s1
InChIKeyYBDFHKLTKMOWGI-NWDGAFQWSA-N
MW284.43 g/mol
LogP2.62
Rot. Bonds4

About dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 12563458) has the molecular formula C14H24O4Si and a molecular weight of 284.43 g/mol. Its IUPAC name is dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID12563458
Molecular FormulaC14H24O4Si
Molecular Weight284.43 g/mol
Exact Mass284.14
IUPAC Namedimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC=C(C[Si](C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C14H24O4Si/c1-17-13(15)11-7-6-10(9-19(3,4)5)8-12(11)14(16)18-2/h6,11-12H,7-9H2,1-5H3/t11-,12+/m0/s1
InChIKeyYBDFHKLTKMOWGI-NWDGAFQWSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate (CID 12563458) is dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1CC=C(C[Si](C)(C)C)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is YBDFHKLTKMOWGI-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24O4Si/c1-17-13(15)11-7-6-10(9-19(3,4)5)8-12(11)14(16)18-2/h6,11-12H,7-9H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 284.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R)-4-(trimethylsilylmethyl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 12563458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).