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

C12H14O5 — CID 134856310

IUPAC[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate
SMILESC=CCC(=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/h3,5-6,8-9,11-12H,1,4H2,2H3/t8?,9?,11-,12+/m0/s1
InChIKeyFLYFNEBRCLYYFC-CHCPCTANSA-N
MW238.24 g/mol
LogP0.74
Rot. Bonds4

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

[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate (PubChem CID 134856310) 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] but-3-enoate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate
PubChem CID134856310
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] but-3-enoate
SMILESC=CCC(=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/h3,5-6,8-9,11-12H,1,4H2,2H3/t8?,9?,11-,12+/m0/s1
InChIKeyFLYFNEBRCLYYFC-CHCPCTANSA-N
XLogP0.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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'}

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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-3-enoate?
The IUPAC name of [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate (CID 134856310) is [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate is C=CCC(=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-3-enoate?
The InChIKey is FLYFNEBRCLYYFC-CHCPCTANSA-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/h3,5-6,8-9,11-12H,1,4H2,2H3/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-3-enoate?
[(2R,3S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] but-3-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.74, 4 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-3-enoate is sourced from PubChem (CID 134856310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).