1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one

C9H10O2 — CID 11469159

IUPAC1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H10O2/c1-2-8(10)7-5-6-3-4-9(7)11-6/h2-4,6-7,9H,1,5H2/t6-,7-,9+/m0/s1
InChIKeyZWGSGYAVWKGAFG-ACLDMZEESA-N
MW150.18 g/mol
LogP1.09
Rot. Bonds2

About 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one

1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one (PubChem CID 11469159) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one
PubChem CID11469159
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H10O2/c1-2-8(10)7-5-6-3-4-9(7)11-6/h2-4,6-7,9H,1,5H2/t6-,7-,9+/m0/s1
InChIKeyZWGSGYAVWKGAFG-ACLDMZEESA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one (CID 11469159) is 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one is C=CC(=O)[C@@H]1C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one?
The InChIKey is ZWGSGYAVWKGAFG-ACLDMZEESA-N. The full InChI is InChI=1S/C9H10O2/c1-2-8(10)7-5-6-3-4-9(7)11-6/h2-4,6-7,9H,1,5H2/t6-,7-,9+/m0/s1.
What are the key properties of 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one?
1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]prop-2-en-1-one is sourced from PubChem (CID 11469159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).