S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate

C57H59IO12S — CID 11400532

About S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate

S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate (PubChem CID 11400532) has the molecular formula C57H59IO12S and a molecular weight of 1095.06 g/mol. Its IUPAC name is S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate.

Molecular Properties

• Compound Name: S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate
• PubChem CID: 11400532
• Molecular Formula: C57H59IO12S
• Molecular Weight: 1095.06 g/mol
• Exact Mass: 1094.28
• IUPAC Name: S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C(=O)SCCc4ccccc4I)(c4ccccc4)O[C@H]3[C@H](O)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C57H59IO12S/c1-61-54-53(65-36-42-25-13-5-14-26-42)52(64-35-41-23-11-4-12-24-41)50(46(67-54)37-62-33-39-19-7-2-8-20-39)69-55-51(63-34-40-21-9-3-10-22-40)48(59)49-47(68-55)38-66-57(70-49,44-28-15-6-16-29-44)56(60)71-32-31-43-27-17-18-30-45(43)58/h2-30,46-55,59H,31-38H2,1H3/t46-,47-,48+,49-,50-,51+,52+,53-,54-,55+,57+/m1/s1
• InChIKey: HKXJGPWPRZOFRB-CSVLDLABSA-N
• XLogP: 9.18
• TPSA: 129.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.06
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate?

The IUPAC name of S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate (CID 11400532) is S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate.

What is the SMILES notation for S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate?

The canonical SMILES for S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C(=O)SCCc4ccccc4I)(c4ccccc4)O[C@H]3[C@H](O)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate?

The InChIKey is HKXJGPWPRZOFRB-CSVLDLABSA-N. The full InChI is InChI=1S/C57H59IO12S/c1-61-54-53(65-36-42-25-13-5-14-26-42)52(64-35-41-23-11-4-12-24-41)50(46(67-54)37-62-33-39-19-7-2-8-20-39)69-55-51(63-34-40-21-9-3-10-22-40)48(59)49-47(68-55)38-66-57(70-49,44-28-15-6-16-29-44)56(60)71-32-31-43-27-17-18-30-45(43)58/h2-30,46-55,59H,31-38H2,1H3/t46-,47-,48+,49-,50-,51+,52+,53-,54-,55+,57+/m1/s1.

What are the key properties of S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate?

S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate has a molecular weight of 1095.06 g/mol, XLogP of 9.18, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-(2-iodophenyl)ethyl] (2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbothioate is sourced from PubChem (CID 11400532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).