(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide

C16H21NO8 — CID 175751468

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)ccc1O
InChIInChI=1S/C16H21NO8/c1-24-10-6-8(2-4-9(10)19)3-5-12(20)17-13-15(22)14(21)11(7-18)25-16(13)23/h2-6,11,13-16,18-19,21-23H,7H2,1H3,(H,17,20)/b5-3+/t11-,13-,14-,15-,16-/m1/s1
InChIKeyHGHVKBILXUPPFL-IBRFOTIVSA-N
MW355.34 g/mol
LogP-1.67
Rot. Bonds5

About (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide (PubChem CID 175751468) has the molecular formula C16H21NO8 and a molecular weight of 355.34 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
PubChem CID175751468
Molecular FormulaC16H21NO8
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)ccc1O
InChIInChI=1S/C16H21NO8/c1-24-10-6-8(2-4-9(10)19)3-5-12(20)17-13-15(22)14(21)11(7-18)25-16(13)23/h2-6,11,13-16,18-19,21-23H,7H2,1H3,(H,17,20)/b5-3+/t11-,13-,14-,15-,16-/m1/s1
InChIKeyHGHVKBILXUPPFL-IBRFOTIVSA-N
XLogP-1.67
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.34
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide with MolForge

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Related Compounds

[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
(E)-3-(3,4-dichlorophenyl)-N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 67974534
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 135563788
3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162870353
(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171125928
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
methyl (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839960
methyl (E)-3-[4-[(2S,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839962
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide (CID 175751468) is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide is COc1cc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The InChIKey is HGHVKBILXUPPFL-IBRFOTIVSA-N. The full InChI is InChI=1S/C16H21NO8/c1-24-10-6-8(2-4-9(10)19)3-5-12(20)17-13-15(22)14(21)11(7-18)25-16(13)23/h2-6,11,13-16,18-19,21-23H,7H2,1H3,(H,17,20)/b5-3+/t11-,13-,14-,15-,16-/m1/s1.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide has a molecular weight of 355.34 g/mol, XLogP of -1.67, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide is sourced from PubChem (CID 175751468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).