(3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate

C11H12O5 — CID 72988188

IUPAC(3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2C=CC(O2)C1OC(C)=O
InChIInChI=1S/C11H12O5/c1-3-9(13)16-11-8-5-4-7(15-8)10(11)14-6(2)12/h3-5,7-8,10-11H,1H2,2H3
InChIKeyCWMOHIQAWOTUDV-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.35
Rot. Bonds3

About (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate

(3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate (PubChem CID 72988188) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate
PubChem CID72988188
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1C2C=CC(O2)C1OC(C)=O
InChIInChI=1S/C11H12O5/c1-3-9(13)16-11-8-5-4-7(15-8)10(11)14-6(2)12/h3-5,7-8,10-11H,1H2,2H3
InChIKeyCWMOHIQAWOTUDV-UHFFFAOYSA-N
XLogP0.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hyptolide
CID 11485463
Asperlin
CID 9859172
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Pectinolide A
CID 10041041
Spicigeroide
CID 10251859
[2-(3-Methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 35319
Anamarine
CID 5477554
Antibiotic U 13933
CID 72201058
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
CID 14757880
Umuravumbolide
CID 11161084
D-asperlin
CID 21309563

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate?
The IUPAC name of (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate (CID 72988188) is (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate.
What is the SMILES notation for (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate?
The canonical SMILES for (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate is C=CC(=O)OC1C2C=CC(O2)C1OC(C)=O.
What is the InChIKey of (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate?
The InChIKey is CWMOHIQAWOTUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-9(13)16-11-8-5-4-7(15-8)10(11)14-6(2)12/h3-5,7-8,10-11H,1H2,2H3.
What are the key properties of (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate?
(3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate has a molecular weight of 224.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) prop-2-enoate is sourced from PubChem (CID 72988188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).