7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one

C13H12O5 — CID 10824421

IUPAC7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one
SMILESCC(=O)Cc1cc(O)cc2oc(CO)cc(=O)c12
InChIInChI=1S/C13H12O5/c1-7(15)2-8-3-9(16)4-12-13(8)11(17)5-10(6-14)18-12/h3-5,14,16H,2,6H2,1H3
InChIKeyIJAJRHZKYVCLQY-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.12
Rot. Bonds3

About 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one

7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one (PubChem CID 10824421) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one
PubChem CID10824421
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one
SMILESCC(=O)Cc1cc(O)cc2oc(CO)cc(=O)c12
InChIInChI=1S/C13H12O5/c1-7(15)2-8-3-9(16)4-12-13(8)11(17)5-10(6-14)18-12/h3-5,14,16H,2,6H2,1H3
InChIKeyIJAJRHZKYVCLQY-UHFFFAOYSA-N
XLogP1.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one?
The IUPAC name of 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one (CID 10824421) is 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one.
What is the SMILES notation for 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one?
The canonical SMILES for 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one is CC(=O)Cc1cc(O)cc2oc(CO)cc(=O)c12.
What is the InChIKey of 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one?
The InChIKey is IJAJRHZKYVCLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-7(15)2-8-3-9(16)4-12-13(8)11(17)5-10(6-14)18-12/h3-5,14,16H,2,6H2,1H3.
What are the key properties of 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one?
7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one has a molecular weight of 248.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one is sourced from PubChem (CID 10824421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).