N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide

C14H19NO9 — CID 144565716

IUPACN-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide
SMILESO=C(Cc1cc(O)c(O)c(O)c1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C14H19NO9/c16-4-8-11(21)12(22)13(23)14(24-8)15-9(19)3-5-1-6(17)10(20)7(18)2-5/h1-2,8,11-14,16-18,20-23H,3-4H2,(H,15,19)/t8?,11-,12?,13?,14-/m1/s1
InChIKeyIBUZZDZJAITIBZ-CWIGPELTSA-N
MW345.30 g/mol
LogP-2.74
Rot. Bonds4

About N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide

N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide (PubChem CID 144565716) has the molecular formula C14H19NO9 and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide
PubChem CID144565716
Molecular FormulaC14H19NO9
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC NameN-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide
SMILESO=C(Cc1cc(O)c(O)c(O)c1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C14H19NO9/c16-4-8-11(21)12(22)13(23)14(24-8)15-9(19)3-5-1-6(17)10(20)7(18)2-5/h1-2,8,11-14,16-18,20-23H,3-4H2,(H,15,19)/t8?,11-,12?,13?,14-/m1/s1
InChIKeyIBUZZDZJAITIBZ-CWIGPELTSA-N
XLogP-2.74
TPSA179.94 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.30
LogP ≤ 5-2.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide?
The IUPAC name of N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide (CID 144565716) is N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide.
What is the SMILES notation for N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide?
The canonical SMILES for N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide is O=C(Cc1cc(O)c(O)c(O)c1)N[C@@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide?
The InChIKey is IBUZZDZJAITIBZ-CWIGPELTSA-N. The full InChI is InChI=1S/C14H19NO9/c16-4-8-11(21)12(22)13(23)14(24-8)15-9(19)3-5-1-6(17)10(20)7(18)2-5/h1-2,8,11-14,16-18,20-23H,3-4H2,(H,15,19)/t8?,11-,12?,13?,14-/m1/s1.
What are the key properties of N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide?
N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide has a molecular weight of 345.30 g/mol, XLogP of -2.74, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trihydroxyphenyl)acetamide is sourced from PubChem (CID 144565716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).