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

C16H21NO6 — CID 71770817

IUPAC(E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H21NO6/c18-9-12-15(21)16(22)14(20)11(23-12)8-17-13(19)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-16,18,20-22H,8-9H2,(H,17,19)/b7-6+/t11-,12+,14-,15+,16+/m0/s1
InChIKeyRSQQQCBNBXRKSQ-OVKHREGHSA-N
MW323.35 g/mol
LogP-1.34
Rot. Bonds5

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

(E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide (PubChem CID 71770817) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide
PubChem CID71770817
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H21NO6/c18-9-12-15(21)16(22)14(20)11(23-12)8-17-13(19)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-16,18,20-22H,8-9H2,(H,17,19)/b7-6+/t11-,12+,14-,15+,16+/m0/s1
InChIKeyRSQQQCBNBXRKSQ-OVKHREGHSA-N
XLogP-1.34
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide (CID 71770817) is (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide?
The InChIKey is RSQQQCBNBXRKSQ-OVKHREGHSA-N. The full InChI is InChI=1S/C16H21NO6/c18-9-12-15(21)16(22)14(20)11(23-12)8-17-13(19)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-16,18,20-22H,8-9H2,(H,17,19)/b7-6+/t11-,12+,14-,15+,16+/m0/s1.
What are the key properties of (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide?
(E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of -1.34, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71770817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).