[(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate

C14H12O5 — CID 25232671

IUPAC[(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H]1[C@H](OC(=O)C#CC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H12O5/c1-3-5-11(15)18-13-9-7-8-10(17-9)14(13)19-12(16)6-4-2/h7-10,13-14H,1-2H3/t9-,10+,13+,14-
InChIKeyWXAIJXQDNQPKQZ-DHPDLVEQSA-N
MW260.25 g/mol
LogP0.19
Rot. Bonds2

About [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate

[(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate (PubChem CID 25232671) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
PubChem CID25232671
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name[(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H]1[C@H](OC(=O)C#CC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H12O5/c1-3-5-11(15)18-13-9-7-8-10(17-9)14(13)19-12(16)6-4-2/h7-10,13-14H,1-2H3/t9-,10+,13+,14-
InChIKeyWXAIJXQDNQPKQZ-DHPDLVEQSA-N
XLogP0.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate?
The IUPAC name of [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate (CID 25232671) is [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate.
What is the SMILES notation for [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate?
The canonical SMILES for [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate is CC#CC(=O)O[C@@H]1[C@H](OC(=O)C#CC)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate?
The InChIKey is WXAIJXQDNQPKQZ-DHPDLVEQSA-N. The full InChI is InChI=1S/C14H12O5/c1-3-5-11(15)18-13-9-7-8-10(17-9)14(13)19-12(16)6-4-2/h7-10,13-14H,1-2H3/t9-,10+,13+,14-.
What are the key properties of [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate?
[(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate has a molecular weight of 260.25 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-3-but-2-ynoyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate is sourced from PubChem (CID 25232671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).