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

C16H28N2O4 — CID 11472439

IUPAC(5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESCCCCCCCCc1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
InChIInChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3/t12-,13-,14+,15-/m1/s1
InChIKeyOMVDIWMZQBJVFN-APIJFGDWSA-N
MW312.41 g/mol
LogP1.09
Rot. Bonds8

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

(5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (PubChem CID 11472439) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
PubChem CID11472439
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILESCCCCCCCCc1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
InChIInChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3/t12-,13-,14+,15-/m1/s1
InChIKeyOMVDIWMZQBJVFN-APIJFGDWSA-N
XLogP1.09
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.09
H-Bond Donors ≤ 54
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 (5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol (CID 11472439) is (5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-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-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is CCCCCCCCc1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO.
What is the InChIKey of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
The InChIKey is OMVDIWMZQBJVFN-APIJFGDWSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol?
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol has a molecular weight of 312.41 g/mol, XLogP of 1.09, 8 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-octyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol is sourced from PubChem (CID 11472439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).