(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one

C8H12O4 — CID 11367256

IUPAC(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one
SMILESCCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C8H12O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h3-4,7-9H,2,5H2,1H3/t7-,8+/m1/s1
InChIKeyDSLXQUZNOYUOKK-SFYZADRCSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds3

About (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one

(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one (PubChem CID 11367256) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one
PubChem CID11367256
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one
SMILESCCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C8H12O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h3-4,7-9H,2,5H2,1H3/t7-,8+/m1/s1
InChIKeyDSLXQUZNOYUOKK-SFYZADRCSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one (CID 11367256) is (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one is CCO[C@@H]1C=CC(=O)[C@@H](CO)O1.
What is the InChIKey of (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one?
The InChIKey is DSLXQUZNOYUOKK-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h3-4,7-9H,2,5H2,1H3/t7-,8+/m1/s1.
What are the key properties of (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one?
(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one has a molecular weight of 172.18 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one is sourced from PubChem (CID 11367256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).