(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide

C13H19NO7 — CID 56969142

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide
SMILESO=C(NCc1ccc(O)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO7/c15-6-9(17)10(18)11(19)12(20)13(21)14-5-7-1-3-8(16)4-2-7/h1-4,9-12,15-20H,5-6H2,(H,14,21)/t9-,10-,11+,12-/m1/s1
InChIKeyPUJOKVKMAONTHD-WISYIIOYSA-N
MW301.30 g/mol
LogP-2.56
Rot. Bonds7

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide (PubChem CID 56969142) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide
PubChem CID56969142
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide
SMILESO=C(NCc1ccc(O)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H19NO7/c15-6-9(17)10(18)11(19)12(20)13(21)14-5-7-1-3-8(16)4-2-7/h1-4,9-12,15-20H,5-6H2,(H,14,21)/t9-,10-,11+,12-/m1/s1
InChIKeyPUJOKVKMAONTHD-WISYIIOYSA-N
XLogP-2.56
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide (CID 56969142) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide is O=C(NCc1ccc(O)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide?
The InChIKey is PUJOKVKMAONTHD-WISYIIOYSA-N. The full InChI is InChI=1S/C13H19NO7/c15-6-9(17)10(18)11(19)12(20)13(21)14-5-7-1-3-8(16)4-2-7/h1-4,9-12,15-20H,5-6H2,(H,14,21)/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide has a molecular weight of 301.30 g/mol, XLogP of -2.56, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[(4-hydroxyphenyl)methyl]hexanamide is sourced from PubChem (CID 56969142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).