[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate

C17H27NO10 — CID 89305174

IUPAC[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
SMILESCNC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H27NO10/c1-9(19)24-8-15(26-11(3)21)17(28-13(5)23)16(27-12(4)22)14(7-18-6)25-10(2)20/h14-18H,7-8H2,1-6H3/t14-,15+,16+,17+/m1/s1
InChIKeyXAJUQNHJZOQWLN-QZWWFDLISA-N
MW405.40 g/mol
LogP-0.50
Rot. Bonds11

About [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate (PubChem CID 89305174) has the molecular formula C17H27NO10 and a molecular weight of 405.40 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
PubChem CID89305174
Molecular FormulaC17H27NO10
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
SMILESCNC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H27NO10/c1-9(19)24-8-15(26-11(3)21)17(28-13(5)23)16(27-12(4)22)14(7-18-6)25-10(2)20/h14-18H,7-8H2,1-6H3/t14-,15+,16+,17+/m1/s1
InChIKeyXAJUQNHJZOQWLN-QZWWFDLISA-N
XLogP-0.50
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 5-0.50
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 [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate (CID 89305174) is [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate is CNC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate?
The InChIKey is XAJUQNHJZOQWLN-QZWWFDLISA-N. The full InChI is InChI=1S/C17H27NO10/c1-9(19)24-8-15(26-11(3)21)17(28-13(5)23)16(27-12(4)22)14(7-18-6)25-10(2)20/h14-18H,7-8H2,1-6H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate?
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate has a molecular weight of 405.40 g/mol, XLogP of -0.50, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate is sourced from PubChem (CID 89305174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).