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

C17H25NO4 — CID 59100041

IUPAC(1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC1CN2CC[C@@H](CCOCc3ccccc3)[C@@H](O)[C@@H]2[C@@H]1O
InChIInChI=1S/C17H25NO4/c19-14-10-18-8-6-13(16(20)15(18)17(14)21)7-9-22-11-12-4-2-1-3-5-12/h1-5,13-17,19-21H,6-11H2/t13-,14?,15+,16+,17+/m0/s1
InChIKeyKERADRWGCPGYHR-KHGQFXJMSA-N
MW307.39 g/mol
LogP0.38
Rot. Bonds5

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

(1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (PubChem CID 59100041) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.

Molecular Properties

Compound Name(1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
PubChem CID59100041
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC1CN2CC[C@@H](CCOCc3ccccc3)[C@@H](O)[C@@H]2[C@@H]1O
InChIInChI=1S/C17H25NO4/c19-14-10-18-8-6-13(16(20)15(18)17(14)21)7-9-22-11-12-4-2-1-3-5-12/h1-5,13-17,19-21H,6-11H2/t13-,14?,15+,16+,17+/m0/s1
InChIKeyKERADRWGCPGYHR-KHGQFXJMSA-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The IUPAC name of (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (CID 59100041) is (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.
What is the SMILES notation for (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The canonical SMILES for (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is OC1CN2CC[C@@H](CCOCc3ccccc3)[C@@H](O)[C@@H]2[C@@H]1O.
What is the InChIKey of (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The InChIKey is KERADRWGCPGYHR-KHGQFXJMSA-N. The full InChI is InChI=1S/C17H25NO4/c19-14-10-18-8-6-13(16(20)15(18)17(14)21)7-9-22-11-12-4-2-1-3-5-12/h1-5,13-17,19-21H,6-11H2/t13-,14?,15+,16+,17+/m0/s1.
What are the key properties of (1S,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
(1S,7S,8R,8aR)-7-(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,7S,8R,8aR)-7-(2-phenylmethoxyethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is sourced from PubChem (CID 59100041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).