[(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate

C13H14O5 — CID 53304430

IUPAC[(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate
SMILESC=C[C@@]1(OC(=O)c2ccccc2)COC(O)[C@@H]1O
InChIInChI=1S/C13H14O5/c1-2-13(8-17-12(16)10(13)14)18-11(15)9-6-4-3-5-7-9/h2-7,10,12,14,16H,1,8H2/t10-,12?,13+/m0/s1
InChIKeyPBBOLAOZEVHNQP-RDWQBYKPSA-N
MW250.25 g/mol
LogP0.48
Rot. Bonds3

About [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate

[(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate (PubChem CID 53304430) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate
PubChem CID53304430
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name[(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate
SMILESC=C[C@@]1(OC(=O)c2ccccc2)COC(O)[C@@H]1O
InChIInChI=1S/C13H14O5/c1-2-13(8-17-12(16)10(13)14)18-11(15)9-6-4-3-5-7-9/h2-7,10,12,14,16H,1,8H2/t10-,12?,13+/m0/s1
InChIKeyPBBOLAOZEVHNQP-RDWQBYKPSA-N
XLogP0.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
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 [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate?
The IUPAC name of [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate (CID 53304430) is [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate?
The canonical SMILES for [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate is C=C[C@@]1(OC(=O)c2ccccc2)COC(O)[C@@H]1O.
What is the InChIKey of [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate?
The InChIKey is PBBOLAOZEVHNQP-RDWQBYKPSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-13(8-17-12(16)10(13)14)18-11(15)9-6-4-3-5-7-9/h2-7,10,12,14,16H,1,8H2/t10-,12?,13+/m0/s1.
What are the key properties of [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate?
[(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate has a molecular weight of 250.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-ethenyl-4,5-dihydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 53304430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).