[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate

C14H12O5 — CID 102328631

IUPAC[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
SMILESO=C1C=C/C(=C\[C@@H](O)COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H12O5/c15-11(8-12-6-7-13(16)19-12)9-18-14(17)10-4-2-1-3-5-10/h1-8,11,15H,9H2/b12-8+/t11-/m1/s1
InChIKeyWQHRXHYOKDRIRR-OYGDSYQHSA-N
MW260.25 g/mol
LogP1.20
Rot. Bonds4

About [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate

[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate (PubChem CID 102328631) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate.

Molecular Properties

Compound Name[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
PubChem CID102328631
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
SMILESO=C1C=C/C(=C\[C@@H](O)COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H12O5/c15-11(8-12-6-7-13(16)19-12)9-18-14(17)10-4-2-1-3-5-10/h1-8,11,15H,9H2/b12-8+/t11-/m1/s1
InChIKeyWQHRXHYOKDRIRR-OYGDSYQHSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate?
The IUPAC name of [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate (CID 102328631) is [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate.
What is the SMILES notation for [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate?
The canonical SMILES for [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate is O=C1C=C/C(=C\[C@@H](O)COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate?
The InChIKey is WQHRXHYOKDRIRR-OYGDSYQHSA-N. The full InChI is InChI=1S/C14H12O5/c15-11(8-12-6-7-13(16)19-12)9-18-14(17)10-4-2-1-3-5-10/h1-8,11,15H,9H2/b12-8+/t11-/m1/s1.
What are the key properties of [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate?
[(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate has a molecular weight of 260.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate is sourced from PubChem (CID 102328631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).