[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate

C15H24O6Si — CID 11558955

IUPAC[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](OC1=O)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C15H24O6Si/c1-9(16)20-15-7-10(19-13(15)18)12(17)11(8-15)21-22(5,6)14(2,3)4/h10-11H,7-8H2,1-6H3/t10-,11-,15-/m1/s1
InChIKeyGRVQVONDDBHRPF-UEKVPHQBSA-N
MW328.44 g/mol
LogP1.97
Rot. Bonds3

About [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate

[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (PubChem CID 11558955) has the molecular formula C15H24O6Si and a molecular weight of 328.44 g/mol. Its IUPAC name is [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
PubChem CID11558955
Molecular FormulaC15H24O6Si
Molecular Weight328.44 g/mol
Exact Mass328.13
IUPAC Name[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](OC1=O)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C15H24O6Si/c1-9(16)20-15-7-10(19-13(15)18)12(17)11(8-15)21-22(5,6)14(2,3)4/h10-11H,7-8H2,1-6H3/t10-,11-,15-/m1/s1
InChIKeyGRVQVONDDBHRPF-UEKVPHQBSA-N
XLogP1.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The IUPAC name of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (CID 11558955) is [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate.
What is the SMILES notation for [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The canonical SMILES for [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is CC(=O)O[C@@]12C[C@@H](OC1=O)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The InChIKey is GRVQVONDDBHRPF-UEKVPHQBSA-N. The full InChI is InChI=1S/C15H24O6Si/c1-9(16)20-15-7-10(19-13(15)18)12(17)11(8-15)21-22(5,6)14(2,3)4/h10-11H,7-8H2,1-6H3/t10-,11-,15-/m1/s1.
What are the key properties of [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate has a molecular weight of 328.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is sourced from PubChem (CID 11558955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).