(3-hydroxy-4-oxopyran-2-yl)methyl benzoate

C13H10O5 — CID 86206329

IUPAC(3-hydroxy-4-oxopyran-2-yl)methyl benzoate
SMILESO=C(OCc1occc(=O)c1O)c1ccccc1
InChIInChI=1S/C13H10O5/c14-10-6-7-17-11(12(10)15)8-18-13(16)9-4-2-1-3-5-9/h1-7,15H,8H2
InChIKeyXWBWRUCOULBFKE-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.70
Rot. Bonds3

About (3-hydroxy-4-oxopyran-2-yl)methyl benzoate

(3-hydroxy-4-oxopyran-2-yl)methyl benzoate (PubChem CID 86206329) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is (3-hydroxy-4-oxopyran-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-hydroxy-4-oxopyran-2-yl)methyl benzoate
PubChem CID86206329
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name(3-hydroxy-4-oxopyran-2-yl)methyl benzoate
SMILESO=C(OCc1occc(=O)c1O)c1ccccc1
InChIInChI=1S/C13H10O5/c14-10-6-7-17-11(12(10)15)8-18-13(16)9-4-2-1-3-5-9/h1-7,15H,8H2
InChIKeyXWBWRUCOULBFKE-UHFFFAOYSA-N
XLogP1.70
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-oxopyran-2-yl)methyl benzoate?
The IUPAC name of (3-hydroxy-4-oxopyran-2-yl)methyl benzoate (CID 86206329) is (3-hydroxy-4-oxopyran-2-yl)methyl benzoate.
What is the SMILES notation for (3-hydroxy-4-oxopyran-2-yl)methyl benzoate?
The canonical SMILES for (3-hydroxy-4-oxopyran-2-yl)methyl benzoate is O=C(OCc1occc(=O)c1O)c1ccccc1.
What is the InChIKey of (3-hydroxy-4-oxopyran-2-yl)methyl benzoate?
The InChIKey is XWBWRUCOULBFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c14-10-6-7-17-11(12(10)15)8-18-13(16)9-4-2-1-3-5-9/h1-7,15H,8H2.
What are the key properties of (3-hydroxy-4-oxopyran-2-yl)methyl benzoate?
(3-hydroxy-4-oxopyran-2-yl)methyl benzoate has a molecular weight of 246.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxopyran-2-yl)methyl benzoate is sourced from PubChem (CID 86206329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).