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

C9H12O3 — CID 13031645

IUPAC(1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCO[C@@H]1C[C@H]2O[C@H]1C=CC2=O
InChIInChI=1S/C9H12O3/c1-2-11-9-5-8-6(10)3-4-7(9)12-8/h3-4,7-9H,2,5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyCUWSWPRAIJBOOA-DJLDLDEBSA-N
MW168.19 g/mol
LogP0.69
Rot. Bonds2

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

(1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 13031645) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID13031645
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCO[C@@H]1C[C@H]2O[C@H]1C=CC2=O
InChIInChI=1S/C9H12O3/c1-2-11-9-5-8-6(10)3-4-7(9)12-8/h3-4,7-9H,2,5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyCUWSWPRAIJBOOA-DJLDLDEBSA-N
XLogP0.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-Oxabicyclo[3.2.1]oct-3-en-2-one
CID 57469482
(1R,5R,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031646
6-Ethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031647
(1S,5R)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 53391482
(7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102250742
(1S,5S)-1,2',5-trimethylspiro[8-oxabicyclo[3.2.1]oct-3-ene-6,6'-pyran]-2,3'-dione
CID 10848139
(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 11217441
6-Ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031644
6-(Prop-1-en-2-yl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031667
(1R,5S)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102054560
(1R,5R,6R)-6-prop-2-enoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102313964
(1S,5S,6S)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102579613

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 13031645) is (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one is CCO[C@@H]1C[C@H]2O[C@H]1C=CC2=O.
What is the InChIKey of (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is CUWSWPRAIJBOOA-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-11-9-5-8-6(10)3-4-7(9)12-8/h3-4,7-9H,2,5H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
(1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 13031645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).