[(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate

C30H33NO7S — CID 101233501

About [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate

[(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate (PubChem CID 101233501) has the molecular formula C30H33NO7S and a molecular weight of 551.66 g/mol. Its IUPAC name is [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
• PubChem CID: 101233501
• Molecular Formula: C30H33NO7S
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.20
• IUPAC Name: [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
• SMILES: CS(=O)(=O)O[C@@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2C1=O
• InChI: InChI=1S/C30H33NO7S/c1-39(33,34)38-27-17-25-28(36-19-23-13-7-3-8-14-23)29(37-20-24-15-9-4-10-16-24)26(31(25)30(27)32)21-35-18-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3/t25-,26-,27-,28-,29-/m1/s1
• InChIKey: QGNMNLCNFOWTKD-HWVUQVAQSA-N
• XLogP: 3.70
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?

The IUPAC name of [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate (CID 101233501) is [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate.

What is the SMILES notation for [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?

The canonical SMILES for [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1C[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2C1=O.

What is the InChIKey of [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?

The InChIKey is QGNMNLCNFOWTKD-HWVUQVAQSA-N. The full InChI is InChI=1S/C30H33NO7S/c1-39(33,34)38-27-17-25-28(36-19-23-13-7-3-8-14-23)29(37-20-24-15-9-4-10-16-24)26(31(25)30(27)32)21-35-18-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3/t25-,26-,27-,28-,29-/m1/s1.

What are the key properties of [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate?

[(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate has a molecular weight of 551.66 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate is sourced from PubChem (CID 101233501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).