[(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate

C20H34O7Si — CID 11154218

IUPAC[(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O7Si/c1-13-11-16(27-28(7,8)20(4,5)6)9-10-17(25-14(2)21)18(26-15(3)22)12-19(23)24-13/h9-10,13,16-18H,11-12H2,1-8H3/b10-9+/t13-,16-,17+,18+/m1/s1
InChIKeyWGMDRJOGGHIIMV-ZKXVHXFZSA-N
MW414.57 g/mol
LogP3.52
Rot. Bonds4

About [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate

[(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate (PubChem CID 11154218) has the molecular formula C20H34O7Si and a molecular weight of 414.57 g/mol. Its IUPAC name is [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate
PubChem CID11154218
Molecular FormulaC20H34O7Si
Molecular Weight414.57 g/mol
Exact Mass414.21
IUPAC Name[(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O7Si/c1-13-11-16(27-28(7,8)20(4,5)6)9-10-17(25-14(2)21)18(26-15(3)22)12-19(23)24-13/h9-10,13,16-18H,11-12H2,1-8H3/b10-9+/t13-,16-,17+,18+/m1/s1
InChIKeyWGMDRJOGGHIIMV-ZKXVHXFZSA-N
XLogP3.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
The IUPAC name of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate (CID 11154218) is [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate.
What is the SMILES notation for [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
The canonical SMILES for [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate is CC(=O)O[C@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
The InChIKey is WGMDRJOGGHIIMV-ZKXVHXFZSA-N. The full InChI is InChI=1S/C20H34O7Si/c1-13-11-16(27-28(7,8)20(4,5)6)9-10-17(25-14(2)21)18(26-15(3)22)12-19(23)24-13/h9-10,13,16-18H,11-12H2,1-8H3/b10-9+/t13-,16-,17+,18+/m1/s1.
What are the key properties of [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate?
[(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate has a molecular weight of 414.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5E,7S,8S)-7-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-8-yl] acetate is sourced from PubChem (CID 11154218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).