(1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H14O3 — CID 25140879

IUPAC(1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(=O)[C@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C11H14O3/c1-6-9-4-5-11(14-9,8(3)12)7(2)10(6)13/h4-7,9H,1-3H3/t6-,7-,9+,11-/m1/s1
InChIKeyZQBZLLNYIPDWCF-JBBGHMQTSA-N
MW194.23 g/mol
LogP1.12
Rot. Bonds1

About (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 25140879) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID25140879
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(=O)[C@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C11H14O3/c1-6-9-4-5-11(14-9,8(3)12)7(2)10(6)13/h4-7,9H,1-3H3/t6-,7-,9+,11-/m1/s1
InChIKeyZQBZLLNYIPDWCF-JBBGHMQTSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 25140879) is (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(=O)[C@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C.
What is the InChIKey of (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZQBZLLNYIPDWCF-JBBGHMQTSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-9-4-5-11(14-9,8(3)12)7(2)10(6)13/h4-7,9H,1-3H3/t6-,7-,9+,11-/m1/s1.
What are the key properties of (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 194.23 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-1-acetyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 25140879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).