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

C15H19NO6 — CID 118710031

IUPAC(E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO6/c17-8-10-12(19)13(20)14(21)15(22-10)16-11(18)7-6-9-4-2-1-3-5-9/h1-7,10,12-15,17,19-21H,8H2,(H,16,18)/b7-6+/t10-,12-,13+,14-,15-/m1/s1
InChIKeyKIAHQWXLSODJCX-QHAFYCPUSA-N
MW309.32 g/mol
LogP-1.38
Rot. Bonds4

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

(E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (PubChem CID 118710031) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
PubChem CID118710031
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO6/c17-8-10-12(19)13(20)14(21)15(22-10)16-11(18)7-6-9-4-2-1-3-5-9/h1-7,10,12-15,17,19-21H,8H2,(H,16,18)/b7-6+/t10-,12-,13+,14-,15-/m1/s1
InChIKeyKIAHQWXLSODJCX-QHAFYCPUSA-N
XLogP-1.38
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-1.38
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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide (CID 118710031) is (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is O=C(/C=C/c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
The InChIKey is KIAHQWXLSODJCX-QHAFYCPUSA-N. The full InChI is InChI=1S/C15H19NO6/c17-8-10-12(19)13(20)14(21)15(22-10)16-11(18)7-6-9-4-2-1-3-5-9/h1-7,10,12-15,17,19-21H,8H2,(H,16,18)/b7-6+/t10-,12-,13+,14-,15-/m1/s1.
What are the key properties of (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide?
(E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide has a molecular weight of 309.32 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enamide is sourced from PubChem (CID 118710031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).