(4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one

C68H93NO8Si2 — CID 86594393

About (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 86594393) has the molecular formula C68H93NO8Si2 and a molecular weight of 1108.66 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one
• PubChem CID: 86594393
• Molecular Formula: C68H93NO8Si2
• Molecular Weight: 1108.66 g/mol
• Exact Mass: 1107.64
• IUPAC Name: (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one
• SMILES: COc1ccc(CO[C@@H]([C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
• InChI: InChI=1S/C68H93NO8Si2/c1-50(29-28-44-75-68(56-32-22-17-23-33-56,57-34-24-18-25-35-57)58-36-26-19-27-37-58)62(77-79(14,15)67(8,9)10)47-61(76-78(12,13)66(5,6)7)41-38-51(2)63(73-48-55-39-42-60(72-11)43-40-55)52(3)45-53(4)64(70)69-59(49-74-65(69)71)46-54-30-20-16-21-31-54/h16-43,50-53,59,61-63H,44-49H2,1-15H3/t50-,51+,52+,53+,59-,61-,62+,63+/m1/s1
• InChIKey: PXKGFGJOENXMQW-ABLYUYLGSA-N
• XLogP: 16.40
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.66
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one (CID 86594393) is (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one is COc1ccc(CO[C@@H]([C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.

What is the InChIKey of (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one?

The InChIKey is PXKGFGJOENXMQW-ABLYUYLGSA-N. The full InChI is InChI=1S/C68H93NO8Si2/c1-50(29-28-44-75-68(56-32-22-17-23-33-56,57-34-24-18-25-35-57)58-36-26-19-27-37-58)62(77-79(14,15)67(8,9)10)47-61(76-78(12,13)66(5,6)7)41-38-51(2)63(73-48-55-39-42-60(72-11)43-40-55)52(3)45-53(4)64(70)69-59(49-74-65(69)71)46-54-30-20-16-21-31-54/h16-43,50-53,59,61-63H,44-49H2,1-15H3/t50-,51+,52+,53+,59-,61-,62+,63+/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 1108.66 g/mol, XLogP of 16.40, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(2S,4S,5R,6S,9S,11S,12R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86594393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).