dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate

C13H22O4Si — CID 135073840

IUPACdimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)CC=C[C@@H]1[Si](C)(C)C
InChIInChI=1S/C13H22O4Si/c1-16-12(14)9-7-6-8-10(18(3,4)5)11(9)13(15)17-2/h6,8-11H,7H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyGMZCKVOZFFCADD-OUAUKWLOSA-N
MW270.40 g/mol
LogP2.23
Rot. Bonds3

About dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate

dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 135073840) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID135073840
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Namedimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)CC=C[C@@H]1[Si](C)(C)C
InChIInChI=1S/C13H22O4Si/c1-16-12(14)9-7-6-8-10(18(3,4)5)11(9)13(15)17-2/h6,8-11H,7H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyGMZCKVOZFFCADD-OUAUKWLOSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.23
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 (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate (CID 135073840) is dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)CC=C[C@@H]1[Si](C)(C)C.
What is the InChIKey of dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is GMZCKVOZFFCADD-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-16-12(14)9-7-6-8-10(18(3,4)5)11(9)13(15)17-2/h6,8-11H,7H2,1-5H3/t9-,10+,11-/m1/s1.
What are the key properties of dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 270.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S)-3-trimethylsilylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 135073840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).