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

C17H26O7 — CID 15723418

IUPAC[9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
SMILESCC(=O)OCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C17H26O7/c1-12(18)22-10-8-6-4-3-5-7-9-15(23-13(2)19)14-11-16(20)24-17(14)21/h11,15,17,21H,3-10H2,1-2H3
InChIKeyKEUBHLXNFYHKNW-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.01
Rot. Bonds11

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

[9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate (PubChem CID 15723418) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate.

Molecular Properties

Compound Name[9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
PubChem CID15723418
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate
SMILESCC(=O)OCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C17H26O7/c1-12(18)22-10-8-6-4-3-5-7-9-15(23-13(2)19)14-11-16(20)24-17(14)21/h11,15,17,21H,3-10H2,1-2H3
InChIKeyKEUBHLXNFYHKNW-UHFFFAOYSA-N
XLogP2.01
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
The IUPAC name of [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate (CID 15723418) is [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate.
What is the SMILES notation for [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
The canonical SMILES for [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate is CC(=O)OCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O.
What is the InChIKey of [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
The InChIKey is KEUBHLXNFYHKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-12(18)22-10-8-6-4-3-5-7-9-15(23-13(2)19)14-11-16(20)24-17(14)21/h11,15,17,21H,3-10H2,1-2H3.
What are the key properties of [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate?
[9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate has a molecular weight of 342.39 g/mol, XLogP of 2.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-9-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl] acetate is sourced from PubChem (CID 15723418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).