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

C19H27NO6 — CID 10808826

IUPAC[(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILESCOCCOCO[C@H]1CN2CC[C@H](O)C[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO6/c1-23-9-10-24-13-25-17-12-20-8-7-15(21)11-16(20)18(17)26-19(22)14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16+,17-,18+/m0/s1
InChIKeySVKIZKLJPRUQEQ-XWTMOSNGSA-N
MW365.43 g/mol
LogP1.06
Rot. Bonds8

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

[(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (PubChem CID 10808826) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
PubChem CID10808826
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name[(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILESCOCCOCO[C@H]1CN2CC[C@H](O)C[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO6/c1-23-9-10-24-13-25-17-12-20-8-7-15(21)11-16(20)18(17)26-19(22)14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16+,17-,18+/m0/s1
InChIKeySVKIZKLJPRUQEQ-XWTMOSNGSA-N
XLogP1.06
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[(1S,3R,5S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 71718669
Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
CID 451465
Castanospermine, 6-O-(3-methylbenzoyl)-
CID 451524
Benzoic acid, 4-methyl-, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
CID 451534
Castanospermine, 6-O-(4-bromobenzoyl)-
CID 451535
7-O-(4-Methylbenzoyl)castanospermine
CID 3000231
[(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 44566992
6-Hydroxyapoatropine
CID 91700478
(6-Acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-methylbenzoate
CID 44403111
[(1S,3S,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 71720489
Kqvosdjoqfjeob-fquuojagsa-
CID 11021648
[(1R,3R,5S,6R)-6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 162912053

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The IUPAC name of [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (CID 10808826) is [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.
What is the SMILES notation for [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The canonical SMILES for [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is COCCOCO[C@H]1CN2CC[C@H](O)C[C@@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The InChIKey is SVKIZKLJPRUQEQ-XWTMOSNGSA-N. The full InChI is InChI=1S/C19H27NO6/c1-23-9-10-24-13-25-17-12-20-8-7-15(21)11-16(20)18(17)26-19(22)14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
[(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate has a molecular weight of 365.43 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is sourced from PubChem (CID 10808826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).