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

C9H10O4 — CID 10797494

IUPAC(2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one
SMILESC#CCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C9H10O4/c1-2-5-12-9-4-3-7(11)8(6-10)13-9/h1,3-4,8-10H,5-6H2/t8-,9+/m1/s1
InChIKeyVTRSPGOWGYQRHX-BDAKNGLRSA-N
MW182.17 g/mol
LogP-0.52
Rot. Bonds3

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

(2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one (PubChem CID 10797494) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one
PubChem CID10797494
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one
SMILESC#CCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C9H10O4/c1-2-5-12-9-4-3-7(11)8(6-10)13-9/h1,3-4,8-10H,5-6H2/t8-,9+/m1/s1
InChIKeyVTRSPGOWGYQRHX-BDAKNGLRSA-N
XLogP-0.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one (CID 10797494) is (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one is C#CCO[C@@H]1C=CC(=O)[C@@H](CO)O1.
What is the InChIKey of (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one?
The InChIKey is VTRSPGOWGYQRHX-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-5-12-9-4-3-7(11)8(6-10)13-9/h1,3-4,8-10H,5-6H2/t8-,9+/m1/s1.
What are the key properties of (2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one?
(2S,6R)-6-(hydroxymethyl)-2-prop-2-ynoxy-2H-pyran-5-one has a molecular weight of 182.17 g/mol, XLogP of -0.52, 3 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-prop-2-ynoxy-2H-pyran-5-one is sourced from PubChem (CID 10797494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).