(2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide

C14H21NO8 — CID 11551671

IUPAC(2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(NCCc1ccc(O)c(O)c1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H21NO8/c16-6-10(19)11(20)12(21)13(22)14(23)15-4-3-7-1-2-8(17)9(18)5-7/h1-2,5,10-13,16-22H,3-4,6H2,(H,15,23)/t10-,11-,12+,13-/m1/s1
InChIKeyRSIVJWGFEXVDRA-FVCCEPFGSA-N
MW331.32 g/mol
LogP-2.81
Rot. Bonds8

About (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide

(2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 11551671) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID11551671
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name(2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESO=C(NCCc1ccc(O)c(O)c1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H21NO8/c16-6-10(19)11(20)12(21)13(22)14(23)15-4-3-7-1-2-8(17)9(18)5-7/h1-2,5,10-13,16-22H,3-4,6H2,(H,15,23)/t10-,11-,12+,13-/m1/s1
InChIKeyRSIVJWGFEXVDRA-FVCCEPFGSA-N
XLogP-2.81
TPSA170.71 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.32
LogP ≤ 5-2.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 11551671) is (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide is O=C(NCCc1ccc(O)c(O)c1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is RSIVJWGFEXVDRA-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H21NO8/c16-6-10(19)11(20)12(21)13(22)14(23)15-4-3-7-1-2-8(17)9(18)5-7/h1-2,5,10-13,16-22H,3-4,6H2,(H,15,23)/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide?
(2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 331.32 g/mol, XLogP of -2.81, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 11551671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).