[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate

C23H35NO7Si — CID 11476828

IUPAC[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate
SMILESCCOC(=O)CC[C@@H]1NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO7Si/c1-7-29-17(25)14-13-16-19(31-32(5,6)23(2,3)4)18(26)20(21(27)24-16)30-22(28)15-11-9-8-10-12-15/h8-12,16,18-20,26H,7,13-14H2,1-6H3,(H,24,27)/t16-,18-,19-,20+/m0/s1
InChIKeyARCGKQLJXUVQMS-FRYIKTPZSA-N
MW465.62 g/mol
LogP2.81
Rot. Bonds8

About [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate

[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate (PubChem CID 11476828) has the molecular formula C23H35NO7Si and a molecular weight of 465.62 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate
PubChem CID11476828
Molecular FormulaC23H35NO7Si
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate
SMILESCCOC(=O)CC[C@@H]1NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO7Si/c1-7-29-17(25)14-13-16-19(31-32(5,6)23(2,3)4)18(26)20(21(27)24-16)30-22(28)15-11-9-8-10-12-15/h8-12,16,18-20,26H,7,13-14H2,1-6H3,(H,24,27)/t16-,18-,19-,20+/m0/s1
InChIKeyARCGKQLJXUVQMS-FRYIKTPZSA-N
XLogP2.81
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate?
The IUPAC name of [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate (CID 11476828) is [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate is CCOC(=O)CC[C@@H]1NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate?
The InChIKey is ARCGKQLJXUVQMS-FRYIKTPZSA-N. The full InChI is InChI=1S/C23H35NO7Si/c1-7-29-17(25)14-13-16-19(31-32(5,6)23(2,3)4)18(26)20(21(27)24-16)30-22(28)15-11-9-8-10-12-15/h8-12,16,18-20,26H,7,13-14H2,1-6H3,(H,24,27)/t16-,18-,19-,20+/m0/s1.
What are the key properties of [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate?
[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate has a molecular weight of 465.62 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate is sourced from PubChem (CID 11476828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).