[(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate

C22H40O6Si — CID 11166267

IUPAC[(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate
SMILESCC[C@H]1O[C@@H](C[C@@H]2O[C@H]2CO)[C@@H](OC(C)=O)C/C=C\C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C22H40O6Si/c1-6-17-19(28-29(7-2,8-3)9-4)13-11-10-12-18(25-16(5)24)20(26-17)14-21-22(15-23)27-21/h10-11,17-23H,6-9,12-15H2,1-5H3/b11-10-/t17-,18+,19-,20+,21+,22+/m1/s1
InChIKeyJQKFRFXGGFYTMF-YRFJDIHZSA-N
MW428.64 g/mol
LogP3.97
Rot. Bonds10

About [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate

[(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate (PubChem CID 11166267) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate
PubChem CID11166267
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name[(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate
SMILESCC[C@H]1O[C@@H](C[C@@H]2O[C@H]2CO)[C@@H](OC(C)=O)C/C=C\C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C22H40O6Si/c1-6-17-19(28-29(7-2,8-3)9-4)13-11-10-12-18(25-16(5)24)20(26-17)14-21-22(15-23)27-21/h10-11,17-23H,6-9,12-15H2,1-5H3/b11-10-/t17-,18+,19-,20+,21+,22+/m1/s1
InChIKeyJQKFRFXGGFYTMF-YRFJDIHZSA-N
XLogP3.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 53.97
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate?
The IUPAC name of [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate (CID 11166267) is [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate?
The canonical SMILES for [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate is CC[C@H]1O[C@@H](C[C@@H]2O[C@H]2CO)[C@@H](OC(C)=O)C/C=C\C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate?
The InChIKey is JQKFRFXGGFYTMF-YRFJDIHZSA-N. The full InChI is InChI=1S/C22H40O6Si/c1-6-17-19(28-29(7-2,8-3)9-4)13-11-10-12-18(25-16(5)24)20(26-17)14-21-22(15-23)27-21/h10-11,17-23H,6-9,12-15H2,1-5H3/b11-10-/t17-,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate?
[(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate has a molecular weight of 428.64 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5Z,8R,9R)-9-ethyl-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]-8-triethylsilyloxy-2,3,4,7,8,9-hexahydrooxonin-3-yl] acetate is sourced from PubChem (CID 11166267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).