[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate

C12H14O5 — CID 134975054

IUPAC[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C2C=CC(O2)[C@@H]1OC(C)=O
InChIInChI=1S/C12H14O5/c1-3-4-10(14)17-12-9-6-5-8(16-9)11(12)15-7(2)13/h3-6,8-9,11-12H,1-2H3/b4-3+/t8?,9?,11-,12+/m0/s1
InChIKeyWBPYNACVRWLPLM-FCNHQQFLSA-N
MW238.24 g/mol
LogP0.74
Rot. Bonds3

About [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate

[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate (PubChem CID 134975054) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate
PubChem CID134975054
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C2C=CC(O2)[C@@H]1OC(C)=O
InChIInChI=1S/C12H14O5/c1-3-4-10(14)17-12-9-6-5-8(16-9)11(12)15-7(2)13/h3-6,8-9,11-12H,1-2H3/b4-3+/t8?,9?,11-,12+/m0/s1
InChIKeyWBPYNACVRWLPLM-FCNHQQFLSA-N
XLogP0.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.74
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'}

Analyze [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate with MolForge

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Related Compounds

6-propyl-5,6-dihydro-2H-pyran-2-one
CID 13949543
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
10-Epi-Olguine
CID 6442294
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
Spicigeroide
CID 10251859
Botryolide E
CID 53324482
[2-(3-Methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 35319
5-Butylfuran-2(5H)-one
CID 121779
Antibiotic U 13933
CID 72201058
Asperlin
CID 9859172
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate?
The IUPAC name of [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate (CID 134975054) is [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H]1C2C=CC(O2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate?
The InChIKey is WBPYNACVRWLPLM-FCNHQQFLSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-4-10(14)17-12-9-6-5-8(16-9)11(12)15-7(2)13/h3-6,8-9,11-12H,1-2H3/b4-3+/t8?,9?,11-,12+/m0/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate?
[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 134975054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).