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

C6H6O2 — CID 10953449

IUPAC(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C6H6O2/c7-5-3-4-1-2-6(5)8-4/h1-2,4,6H,3H2/t4-,6+/m1/s1
InChIKeyUOJMBOVGSKPEHF-XINAWCOVSA-N
MW110.11 g/mol
LogP0.28
Rot. Bonds

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

(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one (PubChem CID 10953449) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
PubChem CID10953449
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C6H6O2/c7-5-3-4-1-2-6(5)8-4/h1-2,4,6H,3H2/t4-,6+/m1/s1
InChIKeyUOJMBOVGSKPEHF-XINAWCOVSA-N
XLogP0.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trienylfuranone A
CID 132571657
Trienylfuranone B
CID 132571659
7-Oxabicyclo(2.2.1)hept-5-en-2-one
CID 549244
(1R,4R)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 11083853
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dione
CID 143246
(1R,4R)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 13716614
(1R,4S)-6-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 13716616
(1S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 134987271
(4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 166449212
(1R,4R)-5-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 10888714
(1R,4R)-6-ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 11126312
6-Ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-one
CID 14924714

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one (CID 10953449) is (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one is O=C1C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is UOJMBOVGSKPEHF-XINAWCOVSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-3-4-1-2-6(5)8-4/h1-2,4,6H,3H2/t4-,6+/m1/s1.
What are the key properties of (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one?
(1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 110.11 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 10953449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).