N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide

C23H25NO7 — CID 124771294

IUPACN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO7/c1-14(26)24-20-22(29)21(28)19(13-25)31-23(20)30-18-10-6-5-9-16(18)11-12-17(27)15-7-3-2-4-8-15/h2-12,19-23,25,28-29H,13H2,1H3,(H,24,26)/b12-11+/t19-,20+,21-,22-,23-/m1/s1
InChIKeyKUVKOKYHHVKVFE-DSYDYWTDSA-N
MW427.45 g/mol
LogP0.91
Rot. Bonds7

About N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide (PubChem CID 124771294) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide
PubChem CID124771294
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO7/c1-14(26)24-20-22(29)21(28)19(13-25)31-23(20)30-18-10-6-5-9-16(18)11-12-17(27)15-7-3-2-4-8-15/h2-12,19-23,25,28-29H,13H2,1H3,(H,24,26)/b12-11+/t19-,20+,21-,22-,23-/m1/s1
InChIKeyKUVKOKYHHVKVFE-DSYDYWTDSA-N
XLogP0.91
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide
CID 124771193
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,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
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,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
N-[(2S,4aR,6S,7S,8R,8aS)-8-hydroxy-6-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124833400
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 23675785

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide (CID 124771294) is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide?
The InChIKey is KUVKOKYHHVKVFE-DSYDYWTDSA-N. The full InChI is InChI=1S/C23H25NO7/c1-14(26)24-20-22(29)21(28)19(13-25)31-23(20)30-18-10-6-5-9-16(18)11-12-17(27)15-7-3-2-4-8-15/h2-12,19-23,25,28-29H,13H2,1H3,(H,24,26)/b12-11+/t19-,20+,21-,22-,23-/m1/s1.
What are the key properties of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide?
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide has a molecular weight of 427.45 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 124771294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).