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

C10H16O4 — CID 53305124

IUPAC(2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one
SMILESCC(C)CO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C10H16O4/c1-7(2)6-13-10-4-3-8(12)9(5-11)14-10/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyDYJSTTHDIBMZOQ-ZJUUUORDSA-N
MW200.23 g/mol
LogP0.50
Rot. Bonds4

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

(2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one (PubChem CID 53305124) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one
PubChem CID53305124
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one
SMILESCC(C)CO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C10H16O4/c1-7(2)6-13-10-4-3-8(12)9(5-11)14-10/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyDYJSTTHDIBMZOQ-ZJUUUORDSA-N
XLogP0.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one (CID 53305124) is (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one is CC(C)CO[C@@H]1C=CC(=O)[C@@H](CO)O1.
What is the InChIKey of (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one?
The InChIKey is DYJSTTHDIBMZOQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)6-13-10-4-3-8(12)9(5-11)14-10/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one?
(2S,6R)-6-(hydroxymethyl)-2-(2-methylpropoxy)-2H-pyran-5-one has a molecular weight of 200.23 g/mol, XLogP of 0.50, 4 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-(2-methylpropoxy)-2H-pyran-5-one is sourced from PubChem (CID 53305124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).