[9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate

C15H24O6 — CID 15723405

IUPAC[9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
SMILESCC(=O)OC(CCCCCCCCO)C1=CC(=O)OC1O
InChIInChI=1S/C15H24O6/c1-11(17)20-13(12-10-14(18)21-15(12)19)8-6-4-2-3-5-7-9-16/h10,13,15-16,19H,2-9H2,1H3
InChIKeyNYSPPKFURDYPLH-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.44
Rot. Bonds10

About [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate

[9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate (PubChem CID 15723405) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate.

Molecular Properties

Compound Name[9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
PubChem CID15723405
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
SMILESCC(=O)OC(CCCCCCCCO)C1=CC(=O)OC1O
InChIInChI=1S/C15H24O6/c1-11(17)20-13(12-10-14(18)21-15(12)19)8-6-4-2-3-5-7-9-16/h10,13,15-16,19H,2-9H2,1H3
InChIKeyNYSPPKFURDYPLH-UHFFFAOYSA-N
XLogP1.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.44
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 [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
The IUPAC name of [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate (CID 15723405) is [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate.
What is the SMILES notation for [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
The canonical SMILES for [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate is CC(=O)OC(CCCCCCCCO)C1=CC(=O)OC1O.
What is the InChIKey of [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
The InChIKey is NYSPPKFURDYPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-11(17)20-13(12-10-14(18)21-15(12)19)8-6-4-2-3-5-7-9-16/h10,13,15-16,19H,2-9H2,1H3.
What are the key properties of [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
[9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate has a molecular weight of 300.35 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate is sourced from PubChem (CID 15723405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).