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

C16H23NO8 — CID 25117030

IUPACN-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@]1(CC(O)c2ccc(O)cc2)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23NO8/c1-8(19)17-16(6-11(21)9-2-4-10(20)5-3-9)14(23)13(22)12(7-18)25-15(16)24/h2-5,11-15,18,20-24H,6-7H2,1H3,(H,17,19)/t11?,12-,13-,14+,15-,16-/m1/s1
InChIKeyFVOKWESNBRVYRF-DJCOPSFNSA-N
MW357.36 g/mol
LogP-1.88
Rot. Bonds5

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

N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 25117030) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID25117030
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC NameN-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@]1(CC(O)c2ccc(O)cc2)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23NO8/c1-8(19)17-16(6-11(21)9-2-4-10(20)5-3-9)14(23)13(22)12(7-18)25-15(16)24/h2-5,11-15,18,20-24H,6-7H2,1H3,(H,17,19)/t11?,12-,13-,14+,15-,16-/m1/s1
InChIKeyFVOKWESNBRVYRF-DJCOPSFNSA-N
XLogP-1.88
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 5-1.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 25117030) is N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@]1(CC(O)c2ccc(O)cc2)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is FVOKWESNBRVYRF-DJCOPSFNSA-N. The full InChI is InChI=1S/C16H23NO8/c1-8(19)17-16(6-11(21)9-2-4-10(20)5-3-9)14(23)13(22)12(7-18)25-15(16)24/h2-5,11-15,18,20-24H,6-7H2,1H3,(H,17,19)/t11?,12-,13-,14+,15-,16-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 357.36 g/mol, XLogP of -1.88, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-3-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 25117030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).