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

C23H25NO7 — CID 124771193

IUPACN-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)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)30-17-10-8-16(9-11-17)18(27)12-7-15-5-3-2-4-6-15/h2-12,19-23,25,28-29H,13H2,1H3,(H,24,26)/b12-7+/t19-,20+,21+,22-,23-/m1/s1
InChIKeyHKKSSKGBBKKMNU-TXZXVSOSSA-N
MW427.45 g/mol
LogP0.91
Rot. Bonds7

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

N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide (PubChem CID 124771193) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide
PubChem CID124771193
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC NameN-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)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)30-17-10-8-16(9-11-17)18(27)12-7-15-5-3-2-4-6-15/h2-12,19-23,25,28-29H,13H2,1H3,(H,24,26)/b12-7+/t19-,20+,21+,22-,23-/m1/s1
InChIKeyHKKSSKGBBKKMNU-TXZXVSOSSA-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

(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
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,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide
CID 124771294
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693
N-[2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5134324
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
CID 124772180
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide?
The IUPAC name of 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) is N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide?
The InChIKey is HKKSSKGBBKKMNU-TXZXVSOSSA-N. The full InChI is InChI=1S/C23H25NO7/c1-14(26)24-20-22(29)21(28)19(13-25)31-23(20)30-17-10-8-16(9-11-17)18(27)12-7-15-5-3-2-4-6-15/h2-12,19-23,25,28-29H,13H2,1H3,(H,24,26)/b12-7+/t19-,20+,21+,22-,23-/m1/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]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,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 124771193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).