[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate

C22H23NO6 — CID 14735284

IUPAC[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
SMILESO=C(OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO6/c24-16-11-12-23-13-17(28-21(26)14-7-3-1-4-8-14)20(19(25)18(16)23)29-22(27)15-9-5-2-6-10-15/h1-10,16-20,24-25H,11-13H2/t16-,17?,18+,19+,20+/m0/s1
InChIKeyWOZAXKWUKAKNKS-BUWZGVTHSA-N
MW397.43 g/mol
LogP1.25
Rot. Bonds4

About [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate

[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate (PubChem CID 14735284) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
PubChem CID14735284
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
SMILESO=C(OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO6/c24-16-11-12-23-13-17(28-21(26)14-7-3-1-4-8-14)20(19(25)18(16)23)29-22(27)15-9-5-2-6-10-15/h1-10,16-20,24-25H,11-13H2/t16-,17?,18+,19+,20+/m0/s1
InChIKeyWOZAXKWUKAKNKS-BUWZGVTHSA-N
XLogP1.25
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
The IUPAC name of [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate (CID 14735284) is [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate.
What is the SMILES notation for [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
The canonical SMILES for [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate is O=C(OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
The InChIKey is WOZAXKWUKAKNKS-BUWZGVTHSA-N. The full InChI is InChI=1S/C22H23NO6/c24-16-11-12-23-13-17(28-21(26)14-7-3-1-4-8-14)20(19(25)18(16)23)29-22(27)15-9-5-2-6-10-15/h1-10,16-20,24-25H,11-13H2/t16-,17?,18+,19+,20+/m0/s1.
What are the key properties of [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate?
[(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate has a molecular weight of 397.43 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S,8R,8aR)-7-benzoyloxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate is sourced from PubChem (CID 14735284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).