(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

C16H18N2O4 — CID 11558521

IUPAC(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(/C=C/c3ccccc3)cn21
InChIInChI=1S/C16H18N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-8,12-15,19-22H,9H2/b7-6+/t12-,13-,14+,15-/m1/s1
InChIKeyXSDXELFEVXVAFB-DJWHXZHKSA-N
MW302.33 g/mol
LogP0.36
Rot. Bonds3

About (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 11558521) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID11558521
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(/C=C/c3ccccc3)cn21
InChIInChI=1S/C16H18N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-8,12-15,19-22H,9H2/b7-6+/t12-,13-,14+,15-/m1/s1
InChIKeyXSDXELFEVXVAFB-DJWHXZHKSA-N
XLogP0.36
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (CID 11558521) is (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(/C=C/c3ccccc3)cn21.
What is the InChIKey of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is XSDXELFEVXVAFB-DJWHXZHKSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-8,12-15,19-22H,9H2/b7-6+/t12-,13-,14+,15-/m1/s1.
What are the key properties of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 302.33 g/mol, XLogP of 0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 11558521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).