(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol

C18H27NO6 — CID 71725354

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(O)COC/C=C/c1ccccc1
InChIInChI=1S/C18H27NO6/c20-11-15-17(23)18(24)16(22)10-19(15)9-14(21)12-25-8-4-7-13-5-2-1-3-6-13/h1-7,14-18,20-24H,8-12H2/b7-4+/t14?,15-,16+,17-,18-/m1/s1
InChIKeyNMZDGPRFDPBUPQ-HGJYKUJTSA-N
MW353.42 g/mol
LogP-1.16
Rot. Bonds8

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol (PubChem CID 71725354) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol
PubChem CID71725354
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(O)COC/C=C/c1ccccc1
InChIInChI=1S/C18H27NO6/c20-11-15-17(23)18(24)16(22)10-19(15)9-14(21)12-25-8-4-7-13-5-2-1-3-6-13/h1-7,14-18,20-24H,8-12H2/b7-4+/t14?,15-,16+,17-,18-/m1/s1
InChIKeyNMZDGPRFDPBUPQ-HGJYKUJTSA-N
XLogP-1.16
TPSA113.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol (CID 71725354) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(O)COC/C=C/c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol?
The InChIKey is NMZDGPRFDPBUPQ-HGJYKUJTSA-N. The full InChI is InChI=1S/C18H27NO6/c20-11-15-17(23)18(24)16(22)10-19(15)9-14(21)12-25-8-4-7-13-5-2-1-3-6-13/h1-7,14-18,20-24H,8-12H2/b7-4+/t14?,15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol has a molecular weight of 353.42 g/mol, XLogP of -1.16, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[2-hydroxy-3-[(E)-3-phenylprop-2-enoxy]propyl]piperidine-3,4,5-triol is sourced from PubChem (CID 71725354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).