5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one

C8H10O4 — CID 162942281

IUPAC5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one
SMILESC[C@@H](O)c1coc(CO)cc1=O
InChIInChI=1S/C8H10O4/c1-5(10)7-4-12-6(3-9)2-8(7)11/h2,4-5,9-10H,3H2,1H3/t5-/m1/s1
InChIKeyQWSHNEPQDNJHHB-RXMQYKEDSA-N
MW170.16 g/mol
LogP0.19
Rot. Bonds2

About 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one

5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one (PubChem CID 162942281) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one
PubChem CID162942281
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one
SMILESC[C@@H](O)c1coc(CO)cc1=O
InChIInChI=1S/C8H10O4/c1-5(10)7-4-12-6(3-9)2-8(7)11/h2,4-5,9-10H,3H2,1H3/t5-/m1/s1
InChIKeyQWSHNEPQDNJHHB-RXMQYKEDSA-N
XLogP0.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one (CID 162942281) is 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one is C[C@@H](O)c1coc(CO)cc1=O.
What is the InChIKey of 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is QWSHNEPQDNJHHB-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(10)7-4-12-6(3-9)2-8(7)11/h2,4-5,9-10H,3H2,1H3/t5-/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one?
5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 170.16 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxyethyl]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 162942281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).