[(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate

C17H24O9 — CID 154706919

IUPAC[(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](C=C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O9/c1-8(2)7-13-14(22-9(3)18)15(23-10(4)19)16(24-11(5)20)17(26-13)25-12(6)21/h7,13-17H,1-6H3/t13-,14-,15-,16+,17+/m1/s1
InChIKeyCJJUEDWUAPEOGO-MTSZKFMLSA-N
MW372.37 g/mol
LogP1.04
Rot. Bonds5

About [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate

[(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate (PubChem CID 154706919) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate
PubChem CID154706919
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name[(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](C=C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O9/c1-8(2)7-13-14(22-9(3)18)15(23-10(4)19)16(24-11(5)20)17(26-13)25-12(6)21/h7,13-17H,1-6H3/t13-,14-,15-,16+,17+/m1/s1
InChIKeyCJJUEDWUAPEOGO-MTSZKFMLSA-N
XLogP1.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.04
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 [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate (CID 154706919) is [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate is CC(=O)O[C@H]1O[C@H](C=C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate?
The InChIKey is CJJUEDWUAPEOGO-MTSZKFMLSA-N. The full InChI is InChI=1S/C17H24O9/c1-8(2)7-13-14(22-9(3)18)15(23-10(4)19)16(24-11(5)20)17(26-13)25-12(6)21/h7,13-17H,1-6H3/t13-,14-,15-,16+,17+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate?
[(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate has a molecular weight of 372.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate is sourced from PubChem (CID 154706919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).