3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one

C17H24O6 — CID 135721854

IUPAC3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one
SMILESCCCCCC(=O)c1c(O)oc(=O)c(C(=O)CCCCC)c1O
InChIInChI=1S/C17H24O6/c1-3-5-7-9-11(18)13-15(20)14(17(22)23-16(13)21)12(19)10-8-6-4-2/h20-21H,3-10H2,1-2H3
InChIKeyNMSJEOMORIBFDZ-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.58
Rot. Bonds10

About 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one

3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one (PubChem CID 135721854) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one.

Molecular Properties

Compound Name3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one
PubChem CID135721854
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one
SMILESCCCCCC(=O)c1c(O)oc(=O)c(C(=O)CCCCC)c1O
InChIInChI=1S/C17H24O6/c1-3-5-7-9-11(18)13-15(20)14(17(22)23-16(13)21)12(19)10-8-6-4-2/h20-21H,3-10H2,1-2H3
InChIKeyNMSJEOMORIBFDZ-UHFFFAOYSA-N
XLogP3.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one?
The IUPAC name of 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one (CID 135721854) is 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one.
What is the SMILES notation for 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one?
The canonical SMILES for 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one is CCCCCC(=O)c1c(O)oc(=O)c(C(=O)CCCCC)c1O.
What is the InChIKey of 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one?
The InChIKey is NMSJEOMORIBFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-3-5-7-9-11(18)13-15(20)14(17(22)23-16(13)21)12(19)10-8-6-4-2/h20-21H,3-10H2,1-2H3.
What are the key properties of 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one?
3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one has a molecular weight of 324.37 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(hexanoyl)-4,6-dihydroxypyran-2-one is sourced from PubChem (CID 135721854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).