[(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate

C19H27NO7 — CID 134983810

IUPAC[(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
SMILESCOCCOCO[C@H]1CN2O[C@H](CCO)C[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO7/c1-23-9-10-24-13-25-17-12-20-16(11-15(27-20)7-8-21)18(17)26-19(22)14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16-,17+,18-/m1/s1
InChIKeyXLTXAEPNBYPORP-ZJPYXAASSA-N
MW381.43 g/mol
LogP0.99
Rot. Bonds10

About [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate

[(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate (PubChem CID 134983810) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
PubChem CID134983810
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name[(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
SMILESCOCCOCO[C@H]1CN2O[C@H](CCO)C[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO7/c1-23-9-10-24-13-25-17-12-20-16(11-15(27-20)7-8-21)18(17)26-19(22)14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16-,17+,18-/m1/s1
InChIKeyXLTXAEPNBYPORP-ZJPYXAASSA-N
XLogP0.99
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
CID 10762395
[(1R,2S,7S,8aR)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
CID 10808826
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 15221393
[(2S,3aS,4S,5R)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
CID 134883774
[(1S,2R,7S,8aS)-7-hydroxy-2-(2-methoxyethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
CID 134983811
[(2R,3aS,4S,5R)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
CID 134984433
[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 11006719
[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 11061338
[(2S,3S,4R,5R)-5-[(3R)-3-[(2R,3R,4R)-4-fluoro-3-hydroxypyrrolidin-2-yl]-2,3-dihydroxypropyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 101336884
[2,2-Dimethyl-6-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 354457
3-O-Acetyl-5-azido-6-O-benzoyl-5-deoxy-1,2-O-isopropylidene-beta-l-idofuranose
CID 538850
[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] benzoate
CID 10545721

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate?
The IUPAC name of [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate (CID 134983810) is [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate.
What is the SMILES notation for [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate?
The canonical SMILES for [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate is COCCOCO[C@H]1CN2O[C@H](CCO)C[C@@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate?
The InChIKey is XLTXAEPNBYPORP-ZJPYXAASSA-N. The full InChI is InChI=1S/C19H27NO7/c1-23-9-10-24-13-25-17-12-20-16(11-15(27-20)7-8-21)18(17)26-19(22)14-5-3-2-4-6-14/h2-6,15-18,21H,7-13H2,1H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate?
[(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate has a molecular weight of 381.43 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate is sourced from PubChem (CID 134983810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).