O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate

C59H70O9S3Si — CID 134886657

About O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate

O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate (PubChem CID 134886657) has the molecular formula C59H70O9S3Si and a molecular weight of 1047.49 g/mol. Its IUPAC name is O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
• PubChem CID: 134886657
• Molecular Formula: C59H70O9S3Si
• Molecular Weight: 1047.49 g/mol
• Exact Mass: 1046.40
• IUPAC Name: O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
• SMILES: CSC(=S)OC(C[C@H]1CO[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C([C@@H](C)[C@H](C)OCOCc1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C59H70O9S3Si/c1-44(45(2)66-43-62-38-46-25-13-7-14-26-46)57(71(60,61)50-31-19-10-20-32-50)53(68-58(69)70-6)37-49-41-63-54(42-67-72(59(3,4)5,51-33-21-11-22-34-51)52-35-23-12-24-36-52)56(65-40-48-29-17-9-18-30-48)55(49)64-39-47-27-15-8-16-28-47/h7-36,44-45,49,53-57H,37-43H2,1-6H3/t44-,45-,49-,53?,54-,55+,56-,57?/m0/s1
• InChIKey: WNRIWECILPEFRK-YFYDZSFGSA-N
• XLogP: 11.23
• TPSA: 98.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.49
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate?

The IUPAC name of O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate (CID 134886657) is O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate.

What is the SMILES notation for O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate?

The canonical SMILES for O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate is CSC(=S)OC(C[C@H]1CO[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C([C@@H](C)[C@H](C)OCOCc1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate?

The InChIKey is WNRIWECILPEFRK-YFYDZSFGSA-N. The full InChI is InChI=1S/C59H70O9S3Si/c1-44(45(2)66-43-62-38-46-25-13-7-14-26-46)57(71(60,61)50-31-19-10-20-32-50)53(68-58(69)70-6)37-49-41-63-54(42-67-72(59(3,4)5,51-33-21-11-22-34-51)52-35-23-12-24-36-52)56(65-40-48-29-17-9-18-30-48)55(49)64-39-47-27-15-8-16-28-47/h7-36,44-45,49,53-57H,37-43H2,1-6H3/t44-,45-,49-,53?,54-,55+,56-,57?/m0/s1.

What are the key properties of O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate?

O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate has a molecular weight of 1047.49 g/mol, XLogP of 11.23, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 134886657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).