[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate

C43H41NO7 — CID 44603675

IUPAC[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N2[C@@H]([C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C43H41NO7/c45-42-41(51-43(46)35-24-14-5-15-25-35)40(50-29-34-22-12-4-13-23-34)37-39(49-28-33-20-10-3-11-21-33)38(48-27-32-18-8-2-9-19-32)36(44(37)42)30-47-26-31-16-6-1-7-17-31/h1-25,36-41H,26-30H2/t36-,37+,38-,39-,40+,41+/m1/s1
InChIKeyZOVIZWAWIWBWCD-CIGIGUQUSA-N
MW683.80 g/mol
LogP6.78
Rot. Bonds15

About [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate

[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate (PubChem CID 44603675) has the molecular formula C43H41NO7 and a molecular weight of 683.80 g/mol. Its IUPAC name is [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate
PubChem CID44603675
Molecular FormulaC43H41NO7
Molecular Weight683.80 g/mol
Exact Mass683.29
IUPAC Name[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N2[C@@H]([C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C43H41NO7/c45-42-41(51-43(46)35-24-14-5-15-25-35)40(50-29-34-22-12-4-13-23-34)37-39(49-28-33-20-10-3-11-21-33)38(48-27-32-18-8-2-9-19-32)36(44(37)42)30-47-26-31-16-6-1-7-17-31/h1-25,36-41H,26-30H2/t36-,37+,38-,39-,40+,41+/m1/s1
InChIKeyZOVIZWAWIWBWCD-CIGIGUQUSA-N
XLogP6.78
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate with MolForge

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Related Compounds

[(5R)-13-[(5R,6R,7R,7aR)-3-oxo-6,7-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101130028
(1S,2S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 25223736
(2R,5R,6R,7R,8R)-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 49843754
methyl (1S,2R,5R,6R,7R,8R)-2-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 49843861
benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 102178780
methyl (1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10344513
methyl (1R,2S,7R,8S)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 10389850
[(5R,6R,7R,7aR)-6-benzoyloxy-5-[(1R)-1,13-diacetyloxy-9-oxotridecyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl] benzoate
CID 10676033
[(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
CID 11305648
(1S,2R,5R,6R,7R,8R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dihydroxy-6,7-bis(phenylmethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11308188
(2R,3aR,4R,5R,6R)-N,N-dimethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxamide
CID 11375768
[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
CID 11420043

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate?
The IUPAC name of [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate (CID 44603675) is [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate?
The canonical SMILES for [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate is O=C(O[C@@H]1C(=O)N2[C@@H]([C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate?
The InChIKey is ZOVIZWAWIWBWCD-CIGIGUQUSA-N. The full InChI is InChI=1S/C43H41NO7/c45-42-41(51-43(46)35-24-14-5-15-25-35)40(50-29-34-22-12-4-13-23-34)37-39(49-28-33-20-10-3-11-21-33)38(48-27-32-18-8-2-9-19-32)36(44(37)42)30-47-26-31-16-6-1-7-17-31/h1-25,36-41H,26-30H2/t36-,37+,38-,39-,40+,41+/m1/s1.
What are the key properties of [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate?
[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate has a molecular weight of 683.80 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate is sourced from PubChem (CID 44603675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).