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

C11H16O2 — CID 10442297

IUPAC(1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C11H16O2/c1-4-11-6-5-9(13-11)7(2)10(12)8(11)3/h5-9H,4H2,1-3H3/t7-,8-,9+,11-/m0/s1
InChIKeyKJAAZNQVOLLOFI-CKEKPRIKSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds1

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

(1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10442297) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10442297
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C11H16O2/c1-4-11-6-5-9(13-11)7(2)10(12)8(11)3/h5-9H,4H2,1-3H3/t7-,8-,9+,11-/m0/s1
InChIKeyKJAAZNQVOLLOFI-CKEKPRIKSA-N
XLogP1.95
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 ≤ 51.95
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,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10442297) is (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KJAAZNQVOLLOFI-CKEKPRIKSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-11-6-5-9(13-11)7(2)10(12)8(11)3/h5-9H,4H2,1-3H3/t7-,8-,9+,11-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-ethyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10442297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).