(3,4-diacetyloxyoxolan-2-yl)methyl acetate

C11H16O7 — CID 526630

IUPAC(3,4-diacetyloxyoxolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OCC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C11H16O7/c1-6(12)15-4-9-11(18-8(3)14)10(5-16-9)17-7(2)13/h9-11H,4-5H2,1-3H3
InChIKeyAGTSQJAVJCFOSJ-UHFFFAOYSA-N
MW260.24 g/mol
LogP-0.19
Rot. Bonds4

About (3,4-diacetyloxyoxolan-2-yl)methyl acetate

(3,4-diacetyloxyoxolan-2-yl)methyl acetate (PubChem CID 526630) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is (3,4-diacetyloxyoxolan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxyoxolan-2-yl)methyl acetate
PubChem CID526630
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name(3,4-diacetyloxyoxolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OCC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C11H16O7/c1-6(12)15-4-9-11(18-8(3)14)10(5-16-9)17-7(2)13/h9-11H,4-5H2,1-3H3
InChIKeyAGTSQJAVJCFOSJ-UHFFFAOYSA-N
XLogP-0.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxyoxolan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxyoxolan-2-yl)methyl acetate (CID 526630) is (3,4-diacetyloxyoxolan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxyoxolan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxyoxolan-2-yl)methyl acetate is CC(=O)OCC1OCC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxyoxolan-2-yl)methyl acetate?
The InChIKey is AGTSQJAVJCFOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(12)15-4-9-11(18-8(3)14)10(5-16-9)17-7(2)13/h9-11H,4-5H2,1-3H3.
What are the key properties of (3,4-diacetyloxyoxolan-2-yl)methyl acetate?
(3,4-diacetyloxyoxolan-2-yl)methyl acetate has a molecular weight of 260.24 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxyoxolan-2-yl)methyl acetate is sourced from PubChem (CID 526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).