[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C14H20O9 — CID 6710916

IUPAC[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyULWHEXUWXLOVPV-ZOBORPQBSA-N
MW332.31 g/mol
LogP-0.26
Rot. Bonds5

About [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 6710916) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID6710916
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyULWHEXUWXLOVPV-ZOBORPQBSA-N
XLogP-0.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 6710916) is [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is ULWHEXUWXLOVPV-ZOBORPQBSA-N. The full InChI is InChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 332.31 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 6710916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).