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

C16H28O4 — CID 53305129

IUPAC(2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one
SMILESCCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(18)15(13-17)20-16/h10-11,15-17H,2-9,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyOTISIXBNKXBGRI-CVEARBPZSA-N
MW284.40 g/mol
LogP2.99
Rot. Bonds11

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

(2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one (PubChem CID 53305129) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one
PubChem CID53305129
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one
SMILESCCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](CO)O1
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(18)15(13-17)20-16/h10-11,15-17H,2-9,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyOTISIXBNKXBGRI-CVEARBPZSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one (CID 53305129) is (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one is CCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](CO)O1.
What is the InChIKey of (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one?
The InChIKey is OTISIXBNKXBGRI-CVEARBPZSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(18)15(13-17)20-16/h10-11,15-17H,2-9,12-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one?
(2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one has a molecular weight of 284.40 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one is sourced from PubChem (CID 53305129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).