[(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate

C11H16O7 — CID 15705400

IUPAC[(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)COC[C@H]1OC(C)=O
InChIInChI=1S/C11H16O7/c1-6(12)16-9-4-15-5-10(17-7(2)13)11(9)18-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10+,11?
InChIKeyNEMMESQJOZVCAX-ZACCUICWSA-N
MW260.24 g/mol
LogP-0.19
Rot. Bonds3

About [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 15705400) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID15705400
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name[(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)COC[C@H]1OC(C)=O
InChIInChI=1S/C11H16O7/c1-6(12)16-9-4-15-5-10(17-7(2)13)11(9)18-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10+,11?
InChIKeyNEMMESQJOZVCAX-ZACCUICWSA-N
XLogP-0.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
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 [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate (CID 15705400) is [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)COC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is NEMMESQJOZVCAX-ZACCUICWSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(12)16-9-4-15-5-10(17-7(2)13)11(9)18-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10+,11?.
What are the key properties of [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 260.24 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 15705400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).