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

C9H12O2 — CID 642893

IUPAC(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(CC(=O)C1)O2
InChIInChI=1S/C9H12O2/c1-8-3-4-9(2,11-8)6-7(10)5-8/h3-4H,5-6H2,1-2H3/t8-,9+
InChIKeyUOIYFFUKPHIOFF-DTORHVGOSA-N
MW152.19 g/mol
LogP1.45
Rot. Bonds

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

(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 642893) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID642893
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(CC(=O)C1)O2
InChIInChI=1S/C9H12O2/c1-8-3-4-9(2,11-8)6-7(10)5-8/h3-4H,5-6H2,1-2H3/t8-,9+
InChIKeyUOIYFFUKPHIOFF-DTORHVGOSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.45
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 (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 642893) is (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@]12C=C[C@](C)(CC(=O)C1)O2.
What is the InChIKey of (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is UOIYFFUKPHIOFF-DTORHVGOSA-N. The full InChI is InChI=1S/C9H12O2/c1-8-3-4-9(2,11-8)6-7(10)5-8/h3-4H,5-6H2,1-2H3/t8-,9+.
What are the key properties of (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 642893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).