[2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate

C17H24O9 — CID 540053

IUPAC[2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate
SMILESC=CCC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O9/c1-6-7-13-15(24-11(4)20)17(25-12(5)21)16(26-13)14(23-10(3)19)8-22-9(2)18/h6,13-17H,1,7-8H2,2-5H3
InChIKeyPPIVTBUEPBORRP-UHFFFAOYSA-N
MW372.37 g/mol
LogP0.69
Rot. Bonds8

About [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate

[2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate (PubChem CID 540053) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate
PubChem CID540053
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name[2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate
SMILESC=CCC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O9/c1-6-7-13-15(24-11(4)20)17(25-12(5)21)16(26-13)14(23-10(3)19)8-22-9(2)18/h6,13-17H,1,7-8H2,2-5H3
InChIKeyPPIVTBUEPBORRP-UHFFFAOYSA-N
XLogP0.69
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 50.69
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 [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate (CID 540053) is [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate is C=CCC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate?
The InChIKey is PPIVTBUEPBORRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O9/c1-6-7-13-15(24-11(4)20)17(25-12(5)21)16(26-13)14(23-10(3)19)8-22-9(2)18/h6,13-17H,1,7-8H2,2-5H3.
What are the key properties of [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate?
[2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate has a molecular weight of 372.37 g/mol, XLogP of 0.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl)ethyl] acetate is sourced from PubChem (CID 540053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).