3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid

C26H46O7Si — CID 57071062

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
SMILESCCC(C)(C)C(=O)OC[C@@H]1C[C@H]2CC[C@@]1(CCC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C26H46O7Si/c1-9-25(5,6)23(30)31-17-18-14-20-11-13-26(18,32-20)12-10-19(27)15-21(16-22(28)29)33-34(7,8)24(2,3)4/h18,20-21H,9-17H2,1-8H3,(H,28,29)/t18-,20+,21?,26+/m0/s1
InChIKeyIVNGPJJECYSJTH-OBVNRIIZSA-N
MW498.73 g/mol
LogP5.51
Rot. Bonds13

About 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid (PubChem CID 57071062) has the molecular formula C26H46O7Si and a molecular weight of 498.73 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
PubChem CID57071062
Molecular FormulaC26H46O7Si
Molecular Weight498.73 g/mol
Exact Mass498.30
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
SMILESCCC(C)(C)C(=O)OC[C@@H]1C[C@H]2CC[C@@]1(CCC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C26H46O7Si/c1-9-25(5,6)23(30)31-17-18-14-20-11-13-26(18,32-20)12-10-19(27)15-21(16-22(28)29)33-34(7,8)24(2,3)4/h18,20-21H,9-17H2,1-8H3,(H,28,29)/t18-,20+,21?,26+/m0/s1
InChIKeyIVNGPJJECYSJTH-OBVNRIIZSA-N
XLogP5.51
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid (CID 57071062) is 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid is CCC(C)(C)C(=O)OC[C@@H]1C[C@H]2CC[C@@]1(CCC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O2.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
The InChIKey is IVNGPJJECYSJTH-OBVNRIIZSA-N. The full InChI is InChI=1S/C26H46O7Si/c1-9-25(5,6)23(30)31-17-18-14-20-11-13-26(18,32-20)12-10-19(27)15-21(16-22(28)29)33-34(7,8)24(2,3)4/h18,20-21H,9-17H2,1-8H3,(H,28,29)/t18-,20+,21?,26+/m0/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid has a molecular weight of 498.73 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,4R)-2-(2,2-dimethylbutanoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid is sourced from PubChem (CID 57071062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).