[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate

C31H37NO7S — CID 71763058

IUPAC[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C31H37NO7S/c1-23(39-40(2,33)34)29-18-27-30(36-20-25-14-8-4-9-15-25)31(37-21-26-16-10-5-11-17-26)28(32(27)38-29)22-35-19-24-12-6-3-7-13-24/h3-17,23,27-31H,18-22H2,1-2H3/t23-,27-,28-,29-,30-,31-/m1/s1
InChIKeyAZFHLNMLFFXMSJ-BMPASMRQSA-N
MW567.70 g/mol
LogP4.50
Rot. Bonds13

About [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate

[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate (PubChem CID 71763058) has the molecular formula C31H37NO7S and a molecular weight of 567.70 g/mol. Its IUPAC name is [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate
PubChem CID71763058
Molecular FormulaC31H37NO7S
Molecular Weight567.70 g/mol
Exact Mass567.23
IUPAC Name[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C31H37NO7S/c1-23(39-40(2,33)34)29-18-27-30(36-20-25-14-8-4-9-15-25)31(37-21-26-16-10-5-11-17-26)28(32(27)38-29)22-35-19-24-12-6-3-7-13-24/h3-17,23,27-31H,18-22H2,1-2H3/t23-,27-,28-,29-,30-,31-/m1/s1
InChIKeyAZFHLNMLFFXMSJ-BMPASMRQSA-N
XLogP4.50
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate with MolForge

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Related Compounds

(1R,2R,3S,8R,10R,11R,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10579013
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(1R,2R,3S,8R,10R,11S,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10626933
(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 24873902
(2S,3S,4S,5S)-2-(3,3-dimethoxypropyl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 46188977
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1R,2R,3R,5S,6S,7S,8S)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 53493542
(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 134842652
(4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 135012941
(1R,2R,3R,4S,5S,8R)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013335
(1S,2R,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013378
(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013548

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate (CID 71763058) is [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate is C[C@@H](OS(C)(=O)=O)[C@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1.
What is the InChIKey of [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate?
The InChIKey is AZFHLNMLFFXMSJ-BMPASMRQSA-N. The full InChI is InChI=1S/C31H37NO7S/c1-23(39-40(2,33)34)29-18-27-30(36-20-25-14-8-4-9-15-25)31(37-21-26-16-10-5-11-17-26)28(32(27)38-29)22-35-19-24-12-6-3-7-13-24/h3-17,23,27-31H,18-22H2,1-2H3/t23-,27-,28-,29-,30-,31-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate?
[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate has a molecular weight of 567.70 g/mol, XLogP of 4.50, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 71763058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).