(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one

C6H8O3 — CID 12816779

IUPAC(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one
SMILESC[C@@H]1OC=CC(=O)[C@@H]1O
InChIInChI=1S/C6H8O3/c1-4-6(8)5(7)2-3-9-4/h2-4,6,8H,1H3/t4-,6+/m0/s1
InChIKeyPCECDTGFEXTFNO-UJURSFKZSA-N
MW128.13 g/mol
LogP-0.15
Rot. Bonds

About (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one

(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one (PubChem CID 12816779) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one
PubChem CID12816779
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one
SMILESC[C@@H]1OC=CC(=O)[C@@H]1O
InChIInChI=1S/C6H8O3/c1-4-6(8)5(7)2-3-9-4/h2-4,6,8H,1H3/t4-,6+/m0/s1
InChIKeyPCECDTGFEXTFNO-UJURSFKZSA-N
XLogP-0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one (CID 12816779) is (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one is C[C@@H]1OC=CC(=O)[C@@H]1O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one?
The InChIKey is PCECDTGFEXTFNO-UJURSFKZSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-6(8)5(7)2-3-9-4/h2-4,6,8H,1H3/t4-,6+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one?
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one has a molecular weight of 128.13 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 12816779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).