3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one

C9H12O4 — CID 20716490

IUPAC3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one
SMILESCc1oc(C(C)O)c(O)c(=O)c1C
InChIInChI=1S/C9H12O4/c1-4-6(3)13-9(5(2)10)8(12)7(4)11/h5,10,12H,1-3H3
InChIKeyDLLLFDVMQRAOFH-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.02
Rot. Bonds1

About 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one

3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one (PubChem CID 20716490) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one
PubChem CID20716490
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one
SMILESCc1oc(C(C)O)c(O)c(=O)c1C
InChIInChI=1S/C9H12O4/c1-4-6(3)13-9(5(2)10)8(12)7(4)11/h5,10,12H,1-3H3
InChIKeyDLLLFDVMQRAOFH-UHFFFAOYSA-N
XLogP1.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one (CID 20716490) is 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one is Cc1oc(C(C)O)c(O)c(=O)c1C.
What is the InChIKey of 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one?
The InChIKey is DLLLFDVMQRAOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-6(3)13-9(5(2)10)8(12)7(4)11/h5,10,12H,1-3H3.
What are the key properties of 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one?
3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one has a molecular weight of 184.19 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxyethyl)-5,6-dimethylpyran-4-one is sourced from PubChem (CID 20716490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).