[(2R,3aS,4S,5S,6S)-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 135018490

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

[(2R,3aS,4S,5S,6S)-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 135018490) has the molecular formula C30H35NO7S and a molecular weight of 553.68 g/mol. Its IUPAC name is [(2R,3aS,4S,5S,6S)-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: [(2R,3aS,4S,5S,6S)-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: 135018490
• Molecular Formula: C30H35NO7S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.21
• IUPAC Name: [(2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OC[C@H]1C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2O1
• InChI: 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/t26-,27+,28+,29+,30+/m1/s1
• InChIKey: ZIUHLVYVUUMWFE-MZBLVXSRSA-N
• XLogP: 4.11
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,4S,5S,6S)-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 [(2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate (CID 135018490) is [(2R,3aS,4S,5S,6S)-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 [(2R,3aS,4S,5S,6S)-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 [(2R,3aS,4S,5S,6S)-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)OC[C@H]1C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2O1.

What is the InChIKey of [(2R,3aS,4S,5S,6S)-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-MZBLVXSRSA-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/t26-,27+,28+,29+,30+/m1/s1.

What are the key properties of [(2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate?

[(2R,3aS,4S,5S,6S)-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 [(2R,3aS,4S,5S,6S)-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 135018490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).