[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate

C13H16O6 — CID 12966557

IUPAC[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2OC(=O)[C@@H]1CC/C=C\[C@@H]2OC(C)=O
InChIInChI=1S/C13H16O6/c1-7(14)17-10-6-4-3-5-9-11(18-8(2)15)12(10)19-13(9)16/h4,6,9-12H,3,5H2,1-2H3/b6-4-/t9-,10+,11-,12+/m1/s1
InChIKeyXBHRLACLZPXEQJ-MNNPPRJPSA-N
MW268.26 g/mol
LogP0.74
Rot. Bonds2

About [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate

[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate (PubChem CID 12966557) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
PubChem CID12966557
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2OC(=O)[C@@H]1CC/C=C\[C@@H]2OC(C)=O
InChIInChI=1S/C13H16O6/c1-7(14)17-10-6-4-3-5-9-11(18-8(2)15)12(10)19-13(9)16/h4,6,9-12H,3,5H2,1-2H3/b6-4-/t9-,10+,11-,12+/m1/s1
InChIKeyXBHRLACLZPXEQJ-MNNPPRJPSA-N
XLogP0.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate?
The IUPAC name of [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate (CID 12966557) is [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate.
What is the SMILES notation for [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate?
The canonical SMILES for [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate is CC(=O)O[C@H]1[C@H]2OC(=O)[C@@H]1CC/C=C\[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate?
The InChIKey is XBHRLACLZPXEQJ-MNNPPRJPSA-N. The full InChI is InChI=1S/C13H16O6/c1-7(14)17-10-6-4-3-5-9-11(18-8(2)15)12(10)19-13(9)16/h4,6,9-12H,3,5H2,1-2H3/b6-4-/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate?
[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate has a molecular weight of 268.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate is sourced from PubChem (CID 12966557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).