[(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate

C16H20O9 — CID 12565144

IUPAC[(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)[C@@H]2O[C@H]1[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C16H20O9/c1-7(17)21-5-11-12(6-22-8(2)18)14-16(24-10(4)20)15(13(11)25-14)23-9(3)19/h13-16H,5-6H2,1-4H3/t13-,14+,15+,16-
InChIKeyTWKWAKDBYKUGBZ-SYMSYNOKSA-N
MW356.33 g/mol
LogP0.05
Rot. Bonds6

About [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate

[(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate (PubChem CID 12565144) has the molecular formula C16H20O9 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate
PubChem CID12565144
Molecular FormulaC16H20O9
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name[(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)[C@@H]2O[C@H]1[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C16H20O9/c1-7(17)21-5-11-12(6-22-8(2)18)14-16(24-10(4)20)15(13(11)25-14)23-9(3)19/h13-16H,5-6H2,1-4H3/t13-,14+,15+,16-
InChIKeyTWKWAKDBYKUGBZ-SYMSYNOKSA-N
XLogP0.05
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate?
The IUPAC name of [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate (CID 12565144) is [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate.
What is the SMILES notation for [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate?
The canonical SMILES for [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)[C@@H]2O[C@H]1[C@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate?
The InChIKey is TWKWAKDBYKUGBZ-SYMSYNOKSA-N. The full InChI is InChI=1S/C16H20O9/c1-7(17)21-5-11-12(6-22-8(2)18)14-16(24-10(4)20)15(13(11)25-14)23-9(3)19/h13-16H,5-6H2,1-4H3/t13-,14+,15+,16-.
What are the key properties of [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate?
[(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate has a molecular weight of 356.33 g/mol, XLogP of 0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6R)-5,6-diacetyloxy-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methyl acetate is sourced from PubChem (CID 12565144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).