sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride

C33H43NaO5Si — CID 173264619

IUPACsodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride
SMILESCCOC(=O)C(CCc1ccccc1)(CC(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C)C(=O)OCC.[H-].[Na+]
InChIInChI=1S/C33H42O5Si.Na.H/c1-6-36-30(34)33(31(35)37-7-2,24-23-26-17-11-8-12-18-26)25-29(32(3,4)5)38-39(27-19-13-9-14-20-27)28-21-15-10-16-22-28;;/h8-22,29,39H,6-7,23-25H2,1-5H3;;/q;+1;-1
InChIKeyZTTYBCLSMNKHMW-UHFFFAOYSA-N
MW570.78 g/mol
LogP2.21
Rot. Bonds13

About sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride

sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride (PubChem CID 173264619) has the molecular formula C33H43NaO5Si and a molecular weight of 570.78 g/mol. Its IUPAC name is sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride.

Molecular Properties

Compound Namesodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride
PubChem CID173264619
Molecular FormulaC33H43NaO5Si
Molecular Weight570.78 g/mol
Exact Mass570.28
IUPAC Namesodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride
SMILESCCOC(=O)C(CCc1ccccc1)(CC(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C)C(=O)OCC.[H-].[Na+]
InChIInChI=1S/C33H42O5Si.Na.H/c1-6-36-30(34)33(31(35)37-7-2,24-23-26-17-11-8-12-18-26)25-29(32(3,4)5)38-39(27-19-13-9-14-20-27)28-21-15-10-16-22-28;;/h8-22,29,39H,6-7,23-25H2,1-5H3;;/q;+1;-1
InChIKeyZTTYBCLSMNKHMW-UHFFFAOYSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride?
The IUPAC name of sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride (CID 173264619) is sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride.
What is the SMILES notation for sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride?
The canonical SMILES for sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride is CCOC(=O)C(CCc1ccccc1)(CC(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C)C(=O)OCC.[H-].[Na+].
What is the InChIKey of sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride?
The InChIKey is ZTTYBCLSMNKHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5Si.Na.H/c1-6-36-30(34)33(31(35)37-7-2,24-23-26-17-11-8-12-18-26)25-29(32(3,4)5)38-39(27-19-13-9-14-20-27)28-21-15-10-16-22-28;;/h8-22,29,39H,6-7,23-25H2,1-5H3;;/q;+1;-1.
What are the key properties of sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride?
sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride has a molecular weight of 570.78 g/mol, XLogP of 2.21, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;diethyl 2-(2-diphenylsilyloxy-3,3-dimethylbutyl)-2-(2-phenylethyl)propanedioate;hydride is sourced from PubChem (CID 173264619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).