(1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one

C9H12O4 — CID 58942082

IUPAC(1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESCCO[C@@H]1C=C[C@]2(O)C[C@H]1OC2=O
InChIInChI=1S/C9H12O4/c1-2-12-6-3-4-9(11)5-7(6)13-8(9)10/h3-4,6-7,11H,2,5H2,1H3/t6-,7-,9+/m1/s1
InChIKeyJAEKXVHVCULQAG-BHNWBGBOSA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds2

About (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one

(1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one (PubChem CID 58942082) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
PubChem CID58942082
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESCCO[C@@H]1C=C[C@]2(O)C[C@H]1OC2=O
InChIInChI=1S/C9H12O4/c1-2-12-6-3-4-9(11)5-7(6)13-8(9)10/h3-4,6-7,11H,2,5H2,1H3/t6-,7-,9+/m1/s1
InChIKeyJAEKXVHVCULQAG-BHNWBGBOSA-N
XLogP0.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The IUPAC name of (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one (CID 58942082) is (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one.
What is the SMILES notation for (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The canonical SMILES for (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one is CCO[C@@H]1C=C[C@]2(O)C[C@H]1OC2=O.
What is the InChIKey of (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The InChIKey is JAEKXVHVCULQAG-BHNWBGBOSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-12-6-3-4-9(11)5-7(6)13-8(9)10/h3-4,6-7,11H,2,5H2,1H3/t6-,7-,9+/m1/s1.
What are the key properties of (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
(1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one has a molecular weight of 184.19 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-ethoxy-1-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one is sourced from PubChem (CID 58942082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).