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

C14H21NO7 — CID 56969825

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
SMILESO=C(NCCc1ccc(O)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H21NO7/c16-7-10(18)11(19)12(20)13(21)14(22)15-6-5-8-1-3-9(17)4-2-8/h1-4,10-13,16-21H,5-7H2,(H,15,22)/t10-,11-,12+,13-/m1/s1
InChIKeyCIQOTEGGVGNOHR-FVCCEPFGSA-N
MW315.32 g/mol
LogP-2.51
Rot. Bonds8

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

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (PubChem CID 56969825) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
PubChem CID56969825
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
SMILESO=C(NCCc1ccc(O)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H21NO7/c16-7-10(18)11(19)12(20)13(21)14(22)15-6-5-8-1-3-9(17)4-2-8/h1-4,10-13,16-21H,5-7H2,(H,15,22)/t10-,11-,12+,13-/m1/s1
InChIKeyCIQOTEGGVGNOHR-FVCCEPFGSA-N
XLogP-2.51
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.32
LogP ≤ 5-2.51
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-[2-(4-hydroxyphenyl)ethyl]hexanamide?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (CID 56969825) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide is O=C(NCCc1ccc(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-[2-(4-hydroxyphenyl)ethyl]hexanamide?
The InChIKey is CIQOTEGGVGNOHR-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H21NO7/c16-7-10(18)11(19)12(20)13(21)14(22)15-6-5-8-1-3-9(17)4-2-8/h1-4,10-13,16-21H,5-7H2,(H,15,22)/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-(4-hydroxyphenyl)ethyl]hexanamide has a molecular weight of 315.32 g/mol, XLogP of -2.51, 8 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-[2-(4-hydroxyphenyl)ethyl]hexanamide is sourced from PubChem (CID 56969825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).