[(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate

C16H22O7 — CID 102426561

IUPAC[(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate
SMILESCC(=O)O[C@]12C=CC=C(COCCOCCOCCOC1)C2=O
InChIInChI=1S/C16H22O7/c1-13(17)23-16-4-2-3-14(15(16)18)11-21-9-7-19-5-6-20-8-10-22-12-16/h2-4H,5-12H2,1H3/t16-/m1/s1
InChIKeyKJKYEVAJPKBKAE-MRXNPFEDSA-N
MW326.35 g/mol
LogP0.43
Rot. Bonds1

About [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate

[(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate (PubChem CID 102426561) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate
PubChem CID102426561
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate
SMILESCC(=O)O[C@]12C=CC=C(COCCOCCOCCOC1)C2=O
InChIInChI=1S/C16H22O7/c1-13(17)23-16-4-2-3-14(15(16)18)11-21-9-7-19-5-6-20-8-10-22-12-16/h2-4H,5-12H2,1H3/t16-/m1/s1
InChIKeyKJKYEVAJPKBKAE-MRXNPFEDSA-N
XLogP0.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate?
The IUPAC name of [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate (CID 102426561) is [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate.
What is the SMILES notation for [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate?
The canonical SMILES for [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate is CC(=O)O[C@]12C=CC=C(COCCOCCOCCOC1)C2=O.
What is the InChIKey of [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate?
The InChIKey is KJKYEVAJPKBKAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O7/c1-13(17)23-16-4-2-3-14(15(16)18)11-21-9-7-19-5-6-20-8-10-22-12-16/h2-4H,5-12H2,1H3/t16-/m1/s1.
What are the key properties of [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate?
[(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate has a molecular weight of 326.35 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-18-oxo-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-14,16-dien-1-yl] acetate is sourced from PubChem (CID 102426561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).