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

C12H12O5 — CID 134856293

IUPAC[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H]1C2C=CC(O2)[C@@H]1OC(C)=O
InChIInChI=1S/C12H12O5/c1-3-4-10(14)17-12-9-6-5-8(16-9)11(12)15-7(2)13/h5-6,8-9,11-12H,1-2H3/t8?,9?,11-,12+/m0/s1
InChIKeyCQXXQZZUWAWVEC-CHCPCTANSA-N
MW236.22 g/mol
LogP0.19
Rot. Bonds2

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

[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate (PubChem CID 134856293) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
PubChem CID134856293
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H]1C2C=CC(O2)[C@@H]1OC(C)=O
InChIInChI=1S/C12H12O5/c1-3-4-10(14)17-12-9-6-5-8(16-9)11(12)15-7(2)13/h5-6,8-9,11-12H,1-2H3/t8?,9?,11-,12+/m0/s1
InChIKeyCQXXQZZUWAWVEC-CHCPCTANSA-N
XLogP0.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
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 [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate?
The IUPAC name of [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate (CID 134856293) is [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate is CC#CC(=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] but-2-ynoate?
The InChIKey is CQXXQZZUWAWVEC-CHCPCTANSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-4-10(14)17-12-9-6-5-8(16-9)11(12)15-7(2)13/h5-6,8-9,11-12H,1-2H3/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] but-2-ynoate?
[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate has a molecular weight of 236.22 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 [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-2-ynoate is sourced from PubChem (CID 134856293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).