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

C11H18O4 — CID 53305126

IUPAC(2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one
SMILESCCCCCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C11H18O4/c1-2-3-4-7-14-11-6-5-9(13)10(8-12)15-11/h5-6,10-12H,2-4,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyHWDIFBDVGRHYOM-MNOVXSKESA-N
MW214.26 g/mol
LogP1.04
Rot. Bonds6

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

(2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one (PubChem CID 53305126) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one
PubChem CID53305126
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one
SMILESCCCCCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C11H18O4/c1-2-3-4-7-14-11-6-5-9(13)10(8-12)15-11/h5-6,10-12H,2-4,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyHWDIFBDVGRHYOM-MNOVXSKESA-N
XLogP1.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one (CID 53305126) is (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one is CCCCCO[C@@H]1C=CC(=O)[C@@H](CO)O1.
What is the InChIKey of (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one?
The InChIKey is HWDIFBDVGRHYOM-MNOVXSKESA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-4-7-14-11-6-5-9(13)10(8-12)15-11/h5-6,10-12H,2-4,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one?
(2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one has a molecular weight of 214.26 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-(hydroxymethyl)-2-pentoxy-2H-pyran-5-one is sourced from PubChem (CID 53305126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).