(2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one

C9H14O3 — CID 10797239

IUPAC(2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one
SMILESCC[C@@H]1OC(CO)=CC(=O)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-3-9-6(2)8(11)4-7(5-10)12-9/h4,6,9-10H,3,5H2,1-2H3/t6-,9-/m0/s1
InChIKeyNPGAWSVRKYPIEU-RCOVLWMOSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one

(2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one (PubChem CID 10797239) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one
PubChem CID10797239
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one
SMILESCC[C@@H]1OC(CO)=CC(=O)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-3-9-6(2)8(11)4-7(5-10)12-9/h4,6,9-10H,3,5H2,1-2H3/t6-,9-/m0/s1
InChIKeyNPGAWSVRKYPIEU-RCOVLWMOSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one (CID 10797239) is (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one is CC[C@@H]1OC(CO)=CC(=O)[C@@H]1C.
What is the InChIKey of (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one?
The InChIKey is NPGAWSVRKYPIEU-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9-6(2)8(11)4-7(5-10)12-9/h4,6,9-10H,3,5H2,1-2H3/t6-,9-/m0/s1.
What are the key properties of (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one?
(2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-6-(hydroxymethyl)-3-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 10797239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).