[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate

C13H18O9 — CID 12907258

IUPAC[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyMJOQJPYNENPSSS-YVECIDJPSA-N
MW318.28 g/mol
LogP-0.30
Rot. Bonds4

About [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate (PubChem CID 12907258) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
PubChem CID12907258
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyMJOQJPYNENPSSS-YVECIDJPSA-N
XLogP-0.30
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-0.30
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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Related Compounds

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate (CID 12907258) is [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate is CC(=O)O[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate?
The InChIKey is MJOQJPYNENPSSS-YVECIDJPSA-N. The full InChI is InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate has a molecular weight of 318.28 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 12907258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).