dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate

C36H43O13S2+ — CID 140834553

About dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate

dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate (PubChem CID 140834553) has the molecular formula C36H43O13S2+ and a molecular weight of 747.86 g/mol. Its IUPAC name is dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
• PubChem CID: 140834553
• Molecular Formula: C36H43O13S2+
• Molecular Weight: 747.86 g/mol
• Exact Mass: 747.21
• IUPAC Name: dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)O1
• InChI: InChI=1S/C36H42O13S2/c1-42-34(37)32(35(38)43-2)36-47-21-28(49-51(39,40)41)29(48-36)23-50-24-30(45-19-26-14-8-4-9-15-26)33(46-20-27-16-10-5-11-17-27)31(50)22-44-18-25-12-6-3-7-13-25/h3-17,28-33,36H,18-24H2,1-2H3/p+1/t28-,29+,30+,31+,33-,36?,50?/m0/s1
• InChIKey: QJYUSJZUXXLXBD-JUTPZZHBSA-O
• XLogP: 3.27
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.86
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?

The IUPAC name of dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate (CID 140834553) is dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?

The canonical SMILES for dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate is COC(=O)C(C(=O)OC)C1OC[C@H](OS(=O)(=O)O)[C@@H](C[S+]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)O1.

What is the InChIKey of dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?

The InChIKey is QJYUSJZUXXLXBD-JUTPZZHBSA-O. The full InChI is InChI=1S/C36H42O13S2/c1-42-34(37)32(35(38)43-2)36-47-21-28(49-51(39,40)41)29(48-36)23-50-24-30(45-19-26-14-8-4-9-15-26)33(46-20-27-16-10-5-11-17-27)31(50)22-44-18-25-12-6-3-7-13-25/h3-17,28-33,36H,18-24H2,1-2H3/p+1/t28-,29+,30+,31+,33-,36?,50?/m0/s1.

What are the key properties of dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate?

dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate has a molecular weight of 747.86 g/mol, XLogP of 3.27, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate is sourced from PubChem (CID 140834553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).