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

C30H35NO7S — CID 135018376

IUPAC[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)N2O1
InChIInChI=1S/C30H35NO7S/c1-39(32,33)37-21-26-17-27-29(35-19-24-13-7-3-8-14-24)30(36-20-25-15-9-4-10-16-25)28(31(27)38-26)22-34-18-23-11-5-2-6-12-23/h2-16,26-30H,17-22H2,1H3
InChIKeyZIUHLVYVUUMWFE-UHFFFAOYSA-N
MW553.68 g/mol
LogP4.11
Rot. Bonds13

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

[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate (PubChem CID 135018376) has the molecular formula C30H35NO7S and a molecular weight of 553.68 g/mol. Its IUPAC name is [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
PubChem CID135018376
Molecular FormulaC30H35NO7S
Molecular Weight553.68 g/mol
Exact Mass553.21
IUPAC Name[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)N2O1
InChIInChI=1S/C30H35NO7S/c1-39(32,33)37-21-26-17-27-29(35-19-24-13-7-3-8-14-24)30(36-20-25-15-9-4-10-16-25)28(31(27)38-26)22-34-18-23-11-5-2-6-12-23/h2-16,26-30H,17-22H2,1H3
InChIKeyZIUHLVYVUUMWFE-UHFFFAOYSA-N
XLogP4.11
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl 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 [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
The IUPAC name of [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate (CID 135018376) is [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
The canonical SMILES for [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CC2C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)N2O1.
What is the InChIKey of [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
The InChIKey is ZIUHLVYVUUMWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7S/c1-39(32,33)37-21-26-17-27-29(35-19-24-13-7-3-8-14-24)30(36-20-25-15-9-4-10-16-25)28(31(27)38-26)22-34-18-23-11-5-2-6-12-23/h2-16,26-30H,17-22H2,1H3.
What are the key properties of [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?
[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate has a molecular weight of 553.68 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 135018376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).