[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate

C12H18O7 — CID 134915156

IUPAC[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)CO1
InChIInChI=1S/C12H18O7/c1-7(13)16-5-10-4-11(18-8(2)14)12(6-17-10)19-9(3)15/h10-12H,4-6H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyFOAGILWNKZEBPD-SRVKXCTJSA-N
MW274.27 g/mol
LogP0.20
Rot. Bonds4

About [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate

[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 134915156) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID134915156
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)CO1
InChIInChI=1S/C12H18O7/c1-7(13)16-5-10-4-11(18-8(2)14)12(6-17-10)19-9(3)15/h10-12H,4-6H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyFOAGILWNKZEBPD-SRVKXCTJSA-N
XLogP0.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.20
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 [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate (CID 134915156) is [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)CO1.
What is the InChIKey of [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is FOAGILWNKZEBPD-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H18O7/c1-7(13)16-5-10-4-11(18-8(2)14)12(6-17-10)19-9(3)15/h10-12H,4-6H2,1-3H3/t10-,11-,12-/m0/s1.
What are the key properties of [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate?
[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 274.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134915156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).