(2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate

C16H22O11 — CID 520932

IUPAC(2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=O)OC(C)=O
InChIInChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3
InChIKeyUAOKXEHOENRFMP-UHFFFAOYSA-N
MW390.34 g/mol
LogP-0.52
Rot. Bonds10

About (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate

(2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate (PubChem CID 520932) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate
PubChem CID520932
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Name(2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=O)OC(C)=O
InChIInChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3
InChIKeyUAOKXEHOENRFMP-UHFFFAOYSA-N
XLogP-0.52
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate?
The IUPAC name of (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate (CID 520932) is (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate.
What is the SMILES notation for (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate?
The canonical SMILES for (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=O)OC(C)=O.
What is the InChIKey of (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate?
The InChIKey is UAOKXEHOENRFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3.
What are the key properties of (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate?
(2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate has a molecular weight of 390.34 g/mol, XLogP of -0.52, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetraacetyloxy-6-oxohexyl) acetate is sourced from PubChem (CID 520932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).