[(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate

C22H21F2NO6 — CID 18644874

IUPAC[(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate
SMILESO=C(OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1OC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21F2NO6/c23-14-5-1-12(2-6-14)21(28)30-17-11-25-10-9-16(26)18(25)19(27)20(17)31-22(29)13-3-7-15(24)8-4-13/h1-8,16-20,26-27H,9-11H2/t16-,17?,18+,19+,20+/m0/s1
InChIKeyOWBIPCYUZWOVPH-BUWZGVTHSA-N
MW433.41 g/mol
LogP1.53
Rot. Bonds4

About [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate

[(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate (PubChem CID 18644874) has the molecular formula C22H21F2NO6 and a molecular weight of 433.41 g/mol. Its IUPAC name is [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate
PubChem CID18644874
Molecular FormulaC22H21F2NO6
Molecular Weight433.41 g/mol
Exact Mass433.13
IUPAC Name[(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate
SMILESO=C(OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1OC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H21F2NO6/c23-14-5-1-12(2-6-14)21(28)30-17-11-25-10-9-16(26)18(25)19(27)20(17)31-22(29)13-3-7-15(24)8-4-13/h1-8,16-20,26-27H,9-11H2/t16-,17?,18+,19+,20+/m0/s1
InChIKeyOWBIPCYUZWOVPH-BUWZGVTHSA-N
XLogP1.53
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate?
The IUPAC name of [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate (CID 18644874) is [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate.
What is the SMILES notation for [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate?
The canonical SMILES for [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate is O=C(OC1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1OC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate?
The InChIKey is OWBIPCYUZWOVPH-BUWZGVTHSA-N. The full InChI is InChI=1S/C22H21F2NO6/c23-14-5-1-12(2-6-14)21(28)30-17-11-25-10-9-16(26)18(25)19(27)20(17)31-22(29)13-3-7-15(24)8-4-13/h1-8,16-20,26-27H,9-11H2/t16-,17?,18+,19+,20+/m0/s1.
What are the key properties of [(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate?
[(1S,6S,7S,8R,8aR)-7-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate has a molecular weight of 433.41 g/mol, XLogP of 1.53, 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-(4-fluorobenzoyl)oxy-1,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 4-fluorobenzoate is sourced from PubChem (CID 18644874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).