tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate

C63H102O13Si3 — CID 25241926

About tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate

tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate (PubChem CID 25241926) has the molecular formula C63H102O13Si3 and a molecular weight of 1151.75 g/mol. Its IUPAC name is tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate
• PubChem CID: 25241926
• Molecular Formula: C63H102O13Si3
• Molecular Weight: 1151.75 g/mol
• Exact Mass: 1150.66
• IUPAC Name: tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate
• SMILES: C[C@H](Cc1ccccc1)[C@@H](CCCC1(O)O[C@@H](C(=O)OC(C)(C)C)[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)OC(C)(C)C)[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C63H102O13Si3/c1-45(42-46-34-27-24-28-35-46)49(68-43-47-36-29-25-30-37-47)40-33-41-61(67)50(69-44-48-38-31-26-32-39-48)51(74-77(17,18)19)62(54(65)72-57(5,6)7,75-78(20,21)59(11,12)13)63(55(66)73-58(8,9)10,76-79(22,23)60(14,15)16)52(70-61)53(64)71-56(2,3)4/h24-32,34-39,45,49-52,67H,33,40-44H2,1-23H3/t45-,49-,50-,51+,52+,61?,62+,63-/m1/s1
• InChIKey: MYQFTGZRBVXXKC-KWFNYYCNSA-N
• XLogP: 14.06
• TPSA: 154.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.75
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate?

The IUPAC name of tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate (CID 25241926) is tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate.

What is the SMILES notation for tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate?

The canonical SMILES for tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate is C[C@H](Cc1ccccc1)[C@@H](CCCC1(O)O[C@@H](C(=O)OC(C)(C)C)[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)OC(C)(C)C)[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate?

The InChIKey is MYQFTGZRBVXXKC-KWFNYYCNSA-N. The full InChI is InChI=1S/C63H102O13Si3/c1-45(42-46-34-27-24-28-35-46)49(68-43-47-36-29-25-30-37-47)40-33-41-61(67)50(69-44-48-38-31-26-32-39-48)51(74-77(17,18)19)62(54(65)72-57(5,6)7,75-78(20,21)59(11,12)13)63(55(66)73-58(8,9)10,76-79(22,23)60(14,15)16)52(70-61)53(64)71-56(2,3)4/h24-32,34-39,45,49-52,67H,33,40-44H2,1-23H3/t45-,49-,50-,51+,52+,61?,62+,63-/m1/s1.

What are the key properties of tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate?

tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate has a molecular weight of 1151.75 g/mol, XLogP of 14.06, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate is sourced from PubChem (CID 25241926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).