(2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate

C15H26O9 — CID 539455

IUPAC(2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate
SMILESCOCC(OC(C)=O)C(OC)C(OC)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3
InChIKeyJTIPYRUUQYKTIG-UHFFFAOYSA-N
MW350.36 g/mol
LogP0.09
Rot. Bonds11

About (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate

(2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate (PubChem CID 539455) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate.

Molecular Properties

Compound Name(2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate
PubChem CID539455
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name(2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate
SMILESCOCC(OC(C)=O)C(OC)C(OC)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3
InChIKeyJTIPYRUUQYKTIG-UHFFFAOYSA-N
XLogP0.09
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate?
The IUPAC name of (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate (CID 539455) is (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate.
What is the SMILES notation for (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate?
The canonical SMILES for (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate is COCC(OC(C)=O)C(OC)C(OC)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate?
The InChIKey is JTIPYRUUQYKTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O9/c1-9(16)22-8-13(24-11(3)18)15(21-6)14(20-5)12(7-19-4)23-10(2)17/h12-15H,7-8H2,1-6H3.
What are the key properties of (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate?
(2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate has a molecular weight of 350.36 g/mol, XLogP of 0.09, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diacetyloxy-3,4,6-trimethoxyhexyl) acetate is sourced from PubChem (CID 539455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).