[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate

C15H20O9 — CID 58013660

IUPAC[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate
SMILESC=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H20O9/c1-6-11-12(20-7(2)16)13(21-8(3)17)14(22-9(4)18)15(24-11)23-10(5)19/h6,11-15H,1H2,2-5H3/t11-,12+,13+,14-,15?/m0/s1
InChIKeyVJPNCQUKGSXMAX-LUNVINKVSA-N
MW344.32 g/mol
LogP0.26
Rot. Bonds5

About [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate

[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate (PubChem CID 58013660) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate
PubChem CID58013660
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate
SMILESC=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H20O9/c1-6-11-12(20-7(2)16)13(21-8(3)17)14(22-9(4)18)15(24-11)23-10(5)19/h6,11-15H,1H2,2-5H3/t11-,12+,13+,14-,15?/m0/s1
InChIKeyVJPNCQUKGSXMAX-LUNVINKVSA-N
XLogP0.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate (CID 58013660) is [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate is C=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate?
The InChIKey is VJPNCQUKGSXMAX-LUNVINKVSA-N. The full InChI is InChI=1S/C15H20O9/c1-6-11-12(20-7(2)16)13(21-8(3)17)14(22-9(4)18)15(24-11)23-10(5)19/h6,11-15H,1H2,2-5H3/t11-,12+,13+,14-,15?/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate?
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate has a molecular weight of 344.32 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 [(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-ethenyloxan-3-yl] acetate is sourced from PubChem (CID 58013660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).