[(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate

C60H55O12S+ — CID 102434071

About [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate

[(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate (PubChem CID 102434071) has the molecular formula C60H55O12S+ and a molecular weight of 1000.16 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate
• PubChem CID: 102434071
• Molecular Formula: C60H55O12S+
• Molecular Weight: 1000.16 g/mol
• Exact Mass: 999.34
• IUPAC Name: [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate
• SMILES: O=C(OC1O[C@H](C[S+]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C60H55O12S/c61-56(45-28-14-4-15-29-45)69-53-50(41-73-40-49(66-37-43-24-10-2-11-25-43)52(67-38-44-26-12-3-13-27-44)51(73)39-65-36-42-22-8-1-9-23-42)68-60(72-59(64)48-34-20-7-21-35-48)55(71-58(63)47-32-18-6-19-33-47)54(53)70-57(62)46-30-16-5-17-31-46/h1-35,49-55,60H,36-41H2/q+1/t49-,50-,51-,52+,53-,54+,55-,60?,73?/m1/s1
• InChIKey: ZTVNDEHIVQSHRS-QDHYLCKVSA-N
• XLogP: 9.63
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.16
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate (CID 102434071) is [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate is O=C(OC1O[C@H](C[S+]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate?

The InChIKey is ZTVNDEHIVQSHRS-QDHYLCKVSA-N. The full InChI is InChI=1S/C60H55O12S/c61-56(45-28-14-4-15-29-45)69-53-50(41-73-40-49(66-37-43-24-10-2-11-25-43)52(67-38-44-26-12-3-13-27-44)51(73)39-65-36-42-22-8-1-9-23-42)68-60(72-59(64)48-34-20-7-21-35-48)55(71-58(63)47-32-18-6-19-33-47)54(53)70-57(62)46-30-16-5-17-31-46/h1-35,49-55,60H,36-41H2/q+1/t49-,50-,51-,52+,53-,54+,55-,60?,73?/m1/s1.

What are the key properties of [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate?

[(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate has a molecular weight of 1000.16 g/mol, XLogP of 9.63, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate is sourced from PubChem (CID 102434071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).