(2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate

C18H27NO11 — CID 538248

IUPAC(2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate
SMILESCC(=O)NC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H27NO11/c1-9(20)19-15(7-26-10(2)21)17(29-13(5)24)18(30-14(6)25)16(28-12(4)23)8-27-11(3)22/h15-18H,7-8H2,1-6H3,(H,19,20)
InChIKeyTYXRQWOGEBZZOX-UHFFFAOYSA-N
MW433.41 g/mol
LogP-0.59
Rot. Bonds11

About (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate

(2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate (PubChem CID 538248) has the molecular formula C18H27NO11 and a molecular weight of 433.41 g/mol. Its IUPAC name is (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate.

Molecular Properties

Compound Name(2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate
PubChem CID538248
Molecular FormulaC18H27NO11
Molecular Weight433.41 g/mol
Exact Mass433.16
IUPAC Name(2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate
SMILESCC(=O)NC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H27NO11/c1-9(20)19-15(7-26-10(2)21)17(29-13(5)24)18(30-14(6)25)16(28-12(4)23)8-27-11(3)22/h15-18H,7-8H2,1-6H3,(H,19,20)
InChIKeyTYXRQWOGEBZZOX-UHFFFAOYSA-N
XLogP-0.59
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
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-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate?
The IUPAC name of (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate (CID 538248) is (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate.
What is the SMILES notation for (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate?
The canonical SMILES for (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate is CC(=O)NC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate?
The InChIKey is TYXRQWOGEBZZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO11/c1-9(20)19-15(7-26-10(2)21)17(29-13(5)24)18(30-14(6)25)16(28-12(4)23)8-27-11(3)22/h15-18H,7-8H2,1-6H3,(H,19,20).
What are the key properties of (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate?
(2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate has a molecular weight of 433.41 g/mol, XLogP of -0.59, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3,4,5,6-tetraacetyloxyhexyl) acetate is sourced from PubChem (CID 538248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).