(1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene

C17H22O3 — CID 101114413

IUPAC(1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene
SMILESCCO[C@@H]1O[C@]2(c3ccccc3)C=C[C@H]1C[C@H]2OCC
InChIInChI=1S/C17H22O3/c1-3-18-15-12-13-10-11-17(15,20-16(13)19-4-2)14-8-6-5-7-9-14/h5-11,13,15-16H,3-4,12H2,1-2H3/t13-,15+,16+,17-/m0/s1
InChIKeyHJJGFBDIOYOSCD-SVGFKBNWSA-N
MW274.36 g/mol
LogP3.26
Rot. Bonds5

About (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene

(1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene (PubChem CID 101114413) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name(1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene
PubChem CID101114413
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene
SMILESCCO[C@@H]1O[C@]2(c3ccccc3)C=C[C@H]1C[C@H]2OCC
InChIInChI=1S/C17H22O3/c1-3-18-15-12-13-10-11-17(15,20-16(13)19-4-2)14-8-6-5-7-9-14/h5-11,13,15-16H,3-4,12H2,1-2H3/t13-,15+,16+,17-/m0/s1
InChIKeyHJJGFBDIOYOSCD-SVGFKBNWSA-N
XLogP3.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene?
The IUPAC name of (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene (CID 101114413) is (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene is CCO[C@@H]1O[C@]2(c3ccccc3)C=C[C@H]1C[C@H]2OCC.
What is the InChIKey of (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene?
The InChIKey is HJJGFBDIOYOSCD-SVGFKBNWSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-18-15-12-13-10-11-17(15,20-16(13)19-4-2)14-8-6-5-7-9-14/h5-11,13,15-16H,3-4,12H2,1-2H3/t13-,15+,16+,17-/m0/s1.
What are the key properties of (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene?
(1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene has a molecular weight of 274.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R)-3,7-diethoxy-1-phenyl-2-oxabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 101114413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).