3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one

C7H10O4 — CID 70002642

IUPAC3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one
SMILESCC1=CC(=O)C(O)C(CO)O1
InChIInChI=1S/C7H10O4/c1-4-2-5(9)7(10)6(3-8)11-4/h2,6-8,10H,3H2,1H3
InChIKeyGBZKNTLTJVEZNU-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.79
Rot. Bonds1

About 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one

3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one (PubChem CID 70002642) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one
PubChem CID70002642
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one
SMILESCC1=CC(=O)C(O)C(CO)O1
InChIInChI=1S/C7H10O4/c1-4-2-5(9)7(10)6(3-8)11-4/h2,6-8,10H,3H2,1H3
InChIKeyGBZKNTLTJVEZNU-UHFFFAOYSA-N
XLogP-0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one (CID 70002642) is 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one is CC1=CC(=O)C(O)C(CO)O1.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one?
The InChIKey is GBZKNTLTJVEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-2-5(9)7(10)6(3-8)11-4/h2,6-8,10H,3H2,1H3.
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one?
3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one has a molecular weight of 158.15 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-6-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 70002642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).