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

C18H27NO11 — CID 537887

IUPAC[2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N(C)C
InChIInChI=1S/C18H27NO11/c1-9(20)26-8-14(27-10(2)21)15(28-11(3)22)16(29-12(4)23)17(30-13(5)24)18(25)19(6)7/h14-17H,8H2,1-7H3
InChIKeyVLDSAVXAHRTWCD-UHFFFAOYSA-N
MW433.41 g/mol
LogP-0.64
Rot. Bonds10

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

[2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate (PubChem CID 537887) has the molecular formula C18H27NO11 and a molecular weight of 433.41 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate
PubChem CID537887
Molecular FormulaC18H27NO11
Molecular Weight433.41 g/mol
Exact Mass433.16
IUPAC Name[2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N(C)C
InChIInChI=1S/C18H27NO11/c1-9(20)26-8-14(27-10(2)21)15(28-11(3)22)16(29-12(4)23)17(30-13(5)24)18(25)19(6)7/h14-17H,8H2,1-7H3
InChIKeyVLDSAVXAHRTWCD-UHFFFAOYSA-N
XLogP-0.64
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate (CID 537887) is [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N(C)C.
What is the InChIKey of [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate?
The InChIKey is VLDSAVXAHRTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO11/c1-9(20)26-8-14(27-10(2)21)15(28-11(3)22)16(29-12(4)23)17(30-13(5)24)18(25)19(6)7/h14-17H,8H2,1-7H3.
What are the key properties of [2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-(dimethylamino)-6-oxohexyl] acetate has a molecular weight of 433.41 g/mol, XLogP of -0.64, 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-(dimethylamino)-6-oxohexyl] acetate is sourced from PubChem (CID 537887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).