N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide

C13H19NO8 — CID 11449926

IUPACN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OC2OC(=O)C=C2C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H19NO8/c1-5-3-8(17)21-12(5)22-13-9(14-6(2)16)11(19)10(18)7(4-15)20-13/h3,7,9-13,15,18-19H,4H2,1-2H3,(H,14,16)/t7-,9-,10-,11-,12?,13?/m1/s1
InChIKeyYXHVTNDWAURYAF-CCPARQTGSA-N
MW317.29 g/mol
LogP-2.22
Rot. Bonds4

About N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide (PubChem CID 11449926) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide
PubChem CID11449926
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC NameN-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OC2OC(=O)C=C2C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H19NO8/c1-5-3-8(17)21-12(5)22-13-9(14-6(2)16)11(19)10(18)7(4-15)20-13/h3,7,9-13,15,18-19H,4H2,1-2H3,(H,14,16)/t7-,9-,10-,11-,12?,13?/m1/s1
InChIKeyYXHVTNDWAURYAF-CCPARQTGSA-N
XLogP-2.22
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S,3S,4R,5R,6R)-2-[[(4aS,8aR)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124746431
N-[(2R,3R,4S,5S,6S)-2-[[(4aS,8aS)-4-methyl-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51678188
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
CID 146016835
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
CID 14131348
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 91846029
N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156615372
N-[(2S,3R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 126969126
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide (CID 11449926) is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide is CC(=O)N[C@H]1C(OC2OC(=O)C=C2C)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide?
The InChIKey is YXHVTNDWAURYAF-CCPARQTGSA-N. The full InChI is InChI=1S/C13H19NO8/c1-5-3-8(17)21-12(5)22-13-9(14-6(2)16)11(19)10(18)7(4-15)20-13/h3,7,9-13,15,18-19H,4H2,1-2H3,(H,14,16)/t7-,9-,10-,11-,12?,13?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide has a molecular weight of 317.29 g/mol, XLogP of -2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3-methyl-5-oxo-2H-furan-2-yl)oxy]oxan-3-yl]acetamide is sourced from PubChem (CID 11449926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).