N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide

C18H21NO8 — CID 24859045

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2cccc3oc(=O)cc(C)c23)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO8/c1-8-6-13(22)25-10-4-3-5-11(14(8)10)26-18-15(19-9(2)21)17(24)16(23)12(7-20)27-18/h3-6,12,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t12-,15-,16-,17-,18-/m1/s1
InChIKeyUOHKCUYXMJHJAH-WYGQYTNYSA-N
MW379.37 g/mol
LogP-0.58
Rot. Bonds4

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide (PubChem CID 24859045) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide
PubChem CID24859045
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2cccc3oc(=O)cc(C)c23)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO8/c1-8-6-13(22)25-10-4-3-5-11(14(8)10)26-18-15(19-9(2)21)17(24)16(23)12(7-20)27-18/h3-6,12,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t12-,15-,16-,17-,18-/m1/s1
InChIKeyUOHKCUYXMJHJAH-WYGQYTNYSA-N
XLogP-0.58
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[(2S,3S,4R,5S,6R)-2-[(2S,3S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 125037641
N-[(2S,3R,4S,5S,6S)-2-[(2S,3S,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 98046971
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550
N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 89319328
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide (CID 24859045) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](Oc2cccc3oc(=O)cc(C)c23)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide?
The InChIKey is UOHKCUYXMJHJAH-WYGQYTNYSA-N. The full InChI is InChI=1S/C18H21NO8/c1-8-6-13(22)25-10-4-3-5-11(14(8)10)26-18-15(19-9(2)21)17(24)16(23)12(7-20)27-18/h3-6,12,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t12-,15-,16-,17-,18-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide has a molecular weight of 379.37 g/mol, XLogP of -0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-5-yl)oxyoxan-3-yl]acetamide is sourced from PubChem (CID 24859045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).