dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate

C16H28O4Si — CID 134980047

IUPACdimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC[Si](CC)(CC)C1=CC[C@H](C(=O)OC)[C@@H](C(=O)OC)C1
InChIInChI=1S/C16H28O4Si/c1-6-21(7-2,8-3)12-9-10-13(15(17)19-4)14(11-12)16(18)20-5/h9,13-14H,6-8,10-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyMBDQEIZRAQXSGA-KBPBESRZSA-N
MW312.48 g/mol
LogP3.33
Rot. Bonds6

About dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 134980047) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID134980047
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Namedimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC[Si](CC)(CC)C1=CC[C@H](C(=O)OC)[C@@H](C(=O)OC)C1
InChIInChI=1S/C16H28O4Si/c1-6-21(7-2,8-3)12-9-10-13(15(17)19-4)14(11-12)16(18)20-5/h9,13-14H,6-8,10-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyMBDQEIZRAQXSGA-KBPBESRZSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate (CID 134980047) is dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate is CC[Si](CC)(CC)C1=CC[C@H](C(=O)OC)[C@@H](C(=O)OC)C1.
What is the InChIKey of dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is MBDQEIZRAQXSGA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-6-21(7-2,8-3)12-9-10-13(15(17)19-4)14(11-12)16(18)20-5/h9,13-14H,6-8,10-11H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 312.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S)-4-triethylsilylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 134980047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).