tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate

C25H46O8Si — CID 68994200

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate
SMILESCCOC(=O)CC(=O)CC1(O)CCCC(CC(CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H46O8Si/c1-10-30-21(27)14-18(26)17-25(29)13-11-12-19(31-25)15-20(16-22(28)32-23(2,3)4)33-34(8,9)24(5,6)7/h19-20,29H,10-17H2,1-9H3
InChIKeyBCZKMZUXSZMRTC-UHFFFAOYSA-N
MW502.72 g/mol
LogP4.67
Rot. Bonds11

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate (PubChem CID 68994200) has the molecular formula C25H46O8Si and a molecular weight of 502.72 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate
PubChem CID68994200
Molecular FormulaC25H46O8Si
Molecular Weight502.72 g/mol
Exact Mass502.30
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate
SMILESCCOC(=O)CC(=O)CC1(O)CCCC(CC(CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H46O8Si/c1-10-30-21(27)14-18(26)17-25(29)13-11-12-19(31-25)15-20(16-22(28)32-23(2,3)4)33-34(8,9)24(5,6)7/h19-20,29H,10-17H2,1-9H3
InChIKeyBCZKMZUXSZMRTC-UHFFFAOYSA-N
XLogP4.67
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.72
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate (CID 68994200) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate is CCOC(=O)CC(=O)CC1(O)CCCC(CC(CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate?
The InChIKey is BCZKMZUXSZMRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O8Si/c1-10-30-21(27)14-18(26)17-25(29)13-11-12-19(31-25)15-20(16-22(28)32-23(2,3)4)33-34(8,9)24(5,6)7/h19-20,29H,10-17H2,1-9H3.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate has a molecular weight of 502.72 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[6-(4-ethoxy-2,4-dioxobutyl)-6-hydroxyoxan-2-yl]butanoate is sourced from PubChem (CID 68994200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).