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

C23H29NO11 — CID 3732686

IUPAC[2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C23H29NO11/c1-13(25)31-12-19(32-14(2)26)20(33-15(3)27)21(34-16(4)28)22(35-17(5)29)23(30)24-11-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3,(H,24,30)
InChIKeyIAXGPSHQEOQJTG-UHFFFAOYSA-N
MW495.48 g/mol
LogP0.59
Rot. Bonds12

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

[2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate (PubChem CID 3732686) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate
PubChem CID3732686
Molecular FormulaC23H29NO11
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name[2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C23H29NO11/c1-13(25)31-12-19(32-14(2)26)20(33-15(3)27)21(34-16(4)28)22(35-17(5)29)23(30)24-11-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3,(H,24,30)
InChIKeyIAXGPSHQEOQJTG-UHFFFAOYSA-N
XLogP0.59
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 50.59
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 [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate (CID 3732686) is [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCc1ccccc1.
What is the InChIKey of [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate?
The InChIKey is IAXGPSHQEOQJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO11/c1-13(25)31-12-19(32-14(2)26)20(33-15(3)27)21(34-16(4)28)22(35-17(5)29)23(30)24-11-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3,(H,24,30).
What are the key properties of [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate has a molecular weight of 495.48 g/mol, XLogP of 0.59, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetraacetyloxy-6-(benzylamino)-6-oxohexyl] acetate is sourced from PubChem (CID 3732686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).