(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol

C16H23NO5 — CID 71770690

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](CNC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23NO5/c18-10-13-15(20)16(21)14(19)12(22-13)9-17-8-4-7-11-5-2-1-3-6-11/h1-7,12-21H,8-10H2/b7-4+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyLHEKRJPKKLZBDY-SKWGZQBISA-N
MW309.36 g/mol
LogP-0.87
Rot. Bonds6

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol (PubChem CID 71770690) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol
PubChem CID71770690
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](CNC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23NO5/c18-10-13-15(20)16(21)14(19)12(22-13)9-17-8-4-7-11-5-2-1-3-6-11/h1-7,12-21H,8-10H2/b7-4+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyLHEKRJPKKLZBDY-SKWGZQBISA-N
XLogP-0.87
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol (CID 71770690) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](CNC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol?
The InChIKey is LHEKRJPKKLZBDY-SKWGZQBISA-N. The full InChI is InChI=1S/C16H23NO5/c18-10-13-15(20)16(21)14(19)12(22-13)9-17-8-4-7-11-5-2-1-3-6-11/h1-7,12-21H,8-10H2/b7-4+/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol has a molecular weight of 309.36 g/mol, XLogP of -0.87, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[[(E)-3-phenylprop-2-enyl]amino]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 71770690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).