(2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one

C13H19NO7 — CID 57159635

IUPAC(2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one
SMILESO=C([C@H](CO)NCc1ccc(O)cc1O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO7/c15-5-9(12(20)13(21)11(19)6-16)14-4-7-1-2-8(17)3-10(7)18/h1-3,9,11,13-19,21H,4-6H2/t9-,11+,13+/m0/s1
InChIKeyUWIRXFPXYKUUEU-UFGOTCBOSA-N
MW301.29 g/mol
LogP-2.17
Rot. Bonds8

About (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one

(2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one (PubChem CID 57159635) has the molecular formula C13H19NO7 and a molecular weight of 301.29 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one.

Molecular Properties

Compound Name(2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one
PubChem CID57159635
Molecular FormulaC13H19NO7
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name(2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one
SMILESO=C([C@H](CO)NCc1ccc(O)cc1O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO7/c15-5-9(12(20)13(21)11(19)6-16)14-4-7-1-2-8(17)3-10(7)18/h1-3,9,11,13-19,21H,4-6H2/t9-,11+,13+/m0/s1
InChIKeyUWIRXFPXYKUUEU-UFGOTCBOSA-N
XLogP-2.17
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.29
LogP ≤ 5-2.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one?
The IUPAC name of (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one (CID 57159635) is (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one.
What is the SMILES notation for (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one?
The canonical SMILES for (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one is O=C([C@H](CO)NCc1ccc(O)cc1O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one?
The InChIKey is UWIRXFPXYKUUEU-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H19NO7/c15-5-9(12(20)13(21)11(19)6-16)14-4-7-1-2-8(17)3-10(7)18/h1-3,9,11,13-19,21H,4-6H2/t9-,11+,13+/m0/s1.
What are the key properties of (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one?
(2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one has a molecular weight of 301.29 g/mol, XLogP of -2.17, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-[(2,4-dihydroxyphenyl)methylamino]-1,4,5,6-tetrahydroxyhexan-3-one is sourced from PubChem (CID 57159635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).