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

C7H8O2 — CID 5325223

IUPAC(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C[C@@H](C1)O2
InChIInChI=1S/C7H8O2/c8-5-3-6-1-2-7(4-5)9-6/h1-2,6-7H,3-4H2/t6-,7+
InChIKeyDJXYBPVHUSVRLJ-KNVOCYPGSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

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

(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 5325223) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID5325223
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C[C@H]2C=C[C@@H](C1)O2
InChIInChI=1S/C7H8O2/c8-5-3-6-1-2-7(4-5)9-6/h1-2,6-7H,3-4H2/t6-,7+
InChIKeyDJXYBPVHUSVRLJ-KNVOCYPGSA-N
XLogP0.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 5325223) is (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1C[C@H]2C=C[C@@H](C1)O2.
What is the InChIKey of (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is DJXYBPVHUSVRLJ-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H8O2/c8-5-3-6-1-2-7(4-5)9-6/h1-2,6-7H,3-4H2/t6-,7+.
What are the key properties of (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 124.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 5325223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).