[2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate

C17H24O11 — CID 557132

IUPAC[2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O11/c1-8(18)23-6-13-15(25-10(3)20)14(7-24-9(2)19)28-17(27-12(5)22)16(13)26-11(4)21/h13-17H,6-7H2,1-5H3
InChIKeySPFFTHPLMGMUFQ-UHFFFAOYSA-N
MW404.37 g/mol
LogP-0.12
Rot. Bonds7

About [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate

[2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate (PubChem CID 557132) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate.

Molecular Properties

Compound Name[2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate
PubChem CID557132
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name[2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H24O11/c1-8(18)23-6-13-15(25-10(3)20)14(7-24-9(2)19)28-17(27-12(5)22)16(13)26-11(4)21/h13-17H,6-7H2,1-5H3
InChIKeySPFFTHPLMGMUFQ-UHFFFAOYSA-N
XLogP-0.12
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate?
The IUPAC name of [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate (CID 557132) is [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate.
What is the SMILES notation for [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate?
The canonical SMILES for [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate?
The InChIKey is SPFFTHPLMGMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O11/c1-8(18)23-6-13-15(25-10(3)20)14(7-24-9(2)19)28-17(27-12(5)22)16(13)26-11(4)21/h13-17H,6-7H2,1-5H3.
What are the key properties of [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate?
[2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate has a molecular weight of 404.37 g/mol, XLogP of -0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate is sourced from PubChem (CID 557132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).