1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone

C11H16O2 — CID 134961736

IUPAC1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
SMILESCC(=O)[C@]1(C)C[C@H]2C=C(C)C[C@@H]1O2
InChIInChI=1S/C11H16O2/c1-7-4-9-6-11(3,8(2)12)10(5-7)13-9/h4,9-10H,5-6H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyVSPUNYIIJHFXRL-VWYCJHECSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

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

1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone (PubChem CID 134961736) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
PubChem CID134961736
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
SMILESCC(=O)[C@]1(C)C[C@H]2C=C(C)C[C@@H]1O2
InChIInChI=1S/C11H16O2/c1-7-4-9-6-11(3,8(2)12)10(5-7)13-9/h4,9-10H,5-6H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyVSPUNYIIJHFXRL-VWYCJHECSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
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 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The IUPAC name of 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone (CID 134961736) is 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The canonical SMILES for 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone is CC(=O)[C@]1(C)C[C@H]2C=C(C)C[C@@H]1O2.
What is the InChIKey of 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The InChIKey is VSPUNYIIJHFXRL-VWYCJHECSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-9-6-11(3,8(2)12)10(5-7)13-9/h4,9-10H,5-6H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R)-3,6-dimethyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone is sourced from PubChem (CID 134961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).