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

C15H26O6Si — CID 140809343

IUPAC[(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](OC1=O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C15H26O6Si/c1-9(16)20-15-7-10(19-13(15)18)12(17)11(8-15)21-22(5,6)14(2,3)4/h10-12,17H,7-8H2,1-6H3/t10-,11-,12+,15-/m1/s1
InChIKeyVCCNATRAXDNKHB-MCYUEQNJSA-N
MW330.45 g/mol
LogP1.76
Rot. Bonds3

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

[(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (PubChem CID 140809343) has the molecular formula C15H26O6Si and a molecular weight of 330.45 g/mol. Its IUPAC name is [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
PubChem CID140809343
Molecular FormulaC15H26O6Si
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Name[(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@@H](OC1=O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C15H26O6Si/c1-9(16)20-15-7-10(19-13(15)18)12(17)11(8-15)21-22(5,6)14(2,3)4/h10-12,17H,7-8H2,1-6H3/t10-,11-,12+,15-/m1/s1
InChIKeyVCCNATRAXDNKHB-MCYUEQNJSA-N
XLogP1.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.76
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 [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The IUPAC name of [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate (CID 140809343) is [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate.
What is the SMILES notation for [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The canonical SMILES for [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is CC(=O)O[C@@]12C[C@@H](OC1=O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The InChIKey is VCCNATRAXDNKHB-MCYUEQNJSA-N. The full InChI is InChI=1S/C15H26O6Si/c1-9(16)20-15-7-10(19-13(15)18)12(17)11(8-15)21-22(5,6)14(2,3)4/h10-12,17H,7-8H2,1-6H3/t10-,11-,12+,15-/m1/s1.
What are the key properties of [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
[(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate has a molecular weight of 330.45 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate is sourced from PubChem (CID 140809343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).