ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate

C17H34O5Si — CID 91499780

IUPACethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](CCO)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C17H34O5Si/c1-8-20-15(19)12-14-11-13(9-10-18)21-23(22-14,16(2,3)4)17(5,6)7/h13-14,18H,8-12H2,1-7H3/t13-,14+/m0/s1
InChIKeyQFSWLFJTPGLIRH-UONOGXRCSA-N
MW346.54 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate

ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate (PubChem CID 91499780) has the molecular formula C17H34O5Si and a molecular weight of 346.54 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate
PubChem CID91499780
Molecular FormulaC17H34O5Si
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Nameethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](CCO)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C17H34O5Si/c1-8-20-15(19)12-14-11-13(9-10-18)21-23(22-14,16(2,3)4)17(5,6)7/h13-14,18H,8-12H2,1-7H3/t13-,14+/m0/s1
InChIKeyQFSWLFJTPGLIRH-UONOGXRCSA-N
XLogP3.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate (CID 91499780) is ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate is CCOC(=O)C[C@H]1C[C@H](CCO)O[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate?
The InChIKey is QFSWLFJTPGLIRH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H34O5Si/c1-8-20-15(19)12-14-11-13(9-10-18)21-23(22-14,16(2,3)4)17(5,6)7/h13-14,18H,8-12H2,1-7H3/t13-,14+/m0/s1.
What are the key properties of ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate?
ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate has a molecular weight of 346.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6S)-2,2-ditert-butyl-6-(2-hydroxyethyl)-1,3,2-dioxasilinan-4-yl]acetate is sourced from PubChem (CID 91499780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).