(1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

C17H25NO4 — CID 11034163

IUPAC(1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESO[C@H]1[C@H]2[C@H](O)C[C@@H](CCOCc3ccccc3)CN2C[C@H]1O
InChIInChI=1S/C17H25NO4/c19-14-8-13(9-18-10-15(20)17(21)16(14)18)6-7-22-11-12-4-2-1-3-5-12/h1-5,13-17,19-21H,6-11H2/t13-,14-,15-,16-,17-/m1/s1
InChIKeyQIVNXWLCWJSNQS-WRQOLXDDSA-N
MW307.39 g/mol
LogP0.38
Rot. Bonds5

About (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

(1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (PubChem CID 11034163) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.

Molecular Properties

Compound Name(1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
PubChem CID11034163
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESO[C@H]1[C@H]2[C@H](O)C[C@@H](CCOCc3ccccc3)CN2C[C@H]1O
InChIInChI=1S/C17H25NO4/c19-14-8-13(9-18-10-15(20)17(21)16(14)18)6-7-22-11-12-4-2-1-3-5-12/h1-5,13-17,19-21H,6-11H2/t13-,14-,15-,16-,17-/m1/s1
InChIKeyQIVNXWLCWJSNQS-WRQOLXDDSA-N
XLogP0.38
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The IUPAC name of (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (CID 11034163) is (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.
What is the SMILES notation for (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The canonical SMILES for (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is O[C@H]1[C@H]2[C@H](O)C[C@@H](CCOCc3ccccc3)CN2C[C@H]1O.
What is the InChIKey of (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The InChIKey is QIVNXWLCWJSNQS-WRQOLXDDSA-N. The full InChI is InChI=1S/C17H25NO4/c19-14-8-13(9-18-10-15(20)17(21)16(14)18)6-7-22-11-12-4-2-1-3-5-12/h1-5,13-17,19-21H,6-11H2/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
(1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol has a molecular weight of 307.39 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,8aR)-6-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is sourced from PubChem (CID 11034163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).