3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one

C16H26O5 — CID 139589959

IUPAC3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one
SMILESCCCCCCCC[C@H](O)c1cc(OC)c(CO)c(=O)o1
InChIInChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-13(18)15-10-14(20-2)12(11-17)16(19)21-15/h10,13,17-18H,3-9,11H2,1-2H3/t13-/m0/s1
InChIKeyYTZOMNIRDPCOJW-ZDUSSCGKSA-N
MW298.38 g/mol
LogP2.92
Rot. Bonds10

About 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one

3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one (PubChem CID 139589959) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one
PubChem CID139589959
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one
SMILESCCCCCCCC[C@H](O)c1cc(OC)c(CO)c(=O)o1
InChIInChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-13(18)15-10-14(20-2)12(11-17)16(19)21-15/h10,13,17-18H,3-9,11H2,1-2H3/t13-/m0/s1
InChIKeyYTZOMNIRDPCOJW-ZDUSSCGKSA-N
XLogP2.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one?
The IUPAC name of 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one (CID 139589959) is 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one?
The canonical SMILES for 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one is CCCCCCCC[C@H](O)c1cc(OC)c(CO)c(=O)o1.
What is the InChIKey of 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one?
The InChIKey is YTZOMNIRDPCOJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-13(18)15-10-14(20-2)12(11-17)16(19)21-15/h10,13,17-18H,3-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one?
3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one has a molecular weight of 298.38 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-[(1S)-1-hydroxynonyl]-4-methoxypyran-2-one is sourced from PubChem (CID 139589959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).