dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate

C16H28O6Si — CID 11405212

IUPACdimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]1(O)C(=O)OC
InChIInChI=1S/C16H28O6Si/c1-15(2,3)23(6,7)22-11-8-9-16(19,14(18)21-5)12(10-11)13(17)20-4/h8-9,11-12,19H,10H2,1-7H3/t11-,12-,16-/m1/s1
InChIKeyLTQCBSUGAZPYFK-XHBSWPGZSA-N
MW344.48 g/mol
LogP2.03
Rot. Bonds4

About dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate

dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate (PubChem CID 11405212) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate
PubChem CID11405212
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Namedimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]1(O)C(=O)OC
InChIInChI=1S/C16H28O6Si/c1-15(2,3)23(6,7)22-11-8-9-16(19,14(18)21-5)12(10-11)13(17)20-4/h8-9,11-12,19H,10H2,1-7H3/t11-,12-,16-/m1/s1
InChIKeyLTQCBSUGAZPYFK-XHBSWPGZSA-N
XLogP2.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate (CID 11405212) is dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]1(O)C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is LTQCBSUGAZPYFK-XHBSWPGZSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-15(2,3)23(6,7)22-11-8-9-16(19,14(18)21-5)12(10-11)13(17)20-4/h8-9,11-12,19H,10H2,1-7H3/t11-,12-,16-/m1/s1.
What are the key properties of dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate?
dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 344.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 11405212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).