dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate

C43H48O7PS+ — CID 58990952

About dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate

dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate (PubChem CID 58990952) has the molecular formula C43H48O7PS+ and a molecular weight of 739.89 g/mol. Its IUPAC name is dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate.

Molecular Properties

• Compound Name: dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate
• PubChem CID: 58990952
• Molecular Formula: C43H48O7PS+
• Molecular Weight: 739.89 g/mol
• Exact Mass: 739.29
• IUPAC Name: dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate
• SMILES: O=P(OCCC[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C43H48O7PS/c44-51(49-32-39-23-12-4-13-24-39,50-33-40-25-14-5-15-26-40)48-27-16-28-52-35-41(46-30-37-19-8-2-9-20-37)43(47-31-38-21-10-3-11-22-38)42(52)34-45-29-36-17-6-1-7-18-36/h1-15,17-26,41-43H,16,27-35H2/q+1/t41-,42-,43+,52?/m1/s1
• InChIKey: HJFGOGJDNREQNN-HIAAHVAYSA-N
• XLogP: 9.32
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.89
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate?

The IUPAC name of dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate (CID 58990952) is dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate.

What is the SMILES notation for dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate?

The canonical SMILES for dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate is O=P(OCCC[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1)(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate?

The InChIKey is HJFGOGJDNREQNN-HIAAHVAYSA-N. The full InChI is InChI=1S/C43H48O7PS/c44-51(49-32-39-23-12-4-13-24-39,50-33-40-25-14-5-15-26-40)48-27-16-28-52-35-41(46-30-37-19-8-2-9-20-37)43(47-31-38-21-10-3-11-22-38)42(52)34-45-29-36-17-6-1-7-18-36/h1-15,17-26,41-43H,16,27-35H2/q+1/t41-,42-,43+,52?/m1/s1.

What are the key properties of dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate?

dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate has a molecular weight of 739.89 g/mol, XLogP of 9.32, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate is sourced from PubChem (CID 58990952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).