tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C63H100BNO8Si2 — CID 25180339

About tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25180339) has the molecular formula C63H100BNO8Si2 and a molecular weight of 1066.48 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 25180339
• Molecular Formula: C63H100BNO8Si2
• Molecular Weight: 1066.48 g/mol
• Exact Mass: 1065.71
• IUPAC Name: tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3C)[C@](C)(/C=C/B3OC(C)(C)C(C)(C)O3)[C@@H]2C1
• InChI: InChI=1S/C63H100BNO8Si2/c1-43(34-35-44(2)54(71-74(22,23)58(8,9)10)45(3)55-46(4)65(62(18,19)68-55)56(66)69-57(5,6)7)40-47-36-37-51-52(63(47,20)38-39-64-72-60(14,15)61(16,17)73-64)41-48(67-21)42-53(51)70-75(59(11,12)13,49-30-26-24-27-31-49)50-32-28-25-29-33-50/h24-40,44-48,51-55H,41-42H2,1-23H3/b35-34+,39-38+,43-40+/t44-,45+,46-,47-,48+,51-,52-,53+,54-,55+,63+/m1/s1
• InChIKey: RTJDVRHKNHRPSW-KZLSXZILSA-N
• XLogP: 14.28
• TPSA: 84.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.48
LogP ≤ 5	14.28
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 25180339) is tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@H](/C=C(C)/C=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]3C)[C@](C)(/C=C/B3OC(C)(C)C(C)(C)O3)[C@@H]2C1.

What is the InChIKey of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is RTJDVRHKNHRPSW-KZLSXZILSA-N. The full InChI is InChI=1S/C63H100BNO8Si2/c1-43(34-35-44(2)54(71-74(22,23)58(8,9)10)45(3)55-46(4)65(62(18,19)68-55)56(66)69-57(5,6)7)40-47-36-37-51-52(63(47,20)38-39-64-72-60(14,15)61(16,17)73-64)41-48(67-21)42-53(51)70-75(59(11,12)13,49-30-26-24-27-31-49)50-32-28-25-29-33-50/h24-40,44-48,51-55H,41-42H2,1-23H3/b35-34+,39-38+,43-40+/t44-,45+,46-,47-,48+,51-,52-,53+,54-,55+,63+/m1/s1.

What are the key properties of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 1066.48 g/mol, XLogP of 14.28, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E)-8-[(1R,2R,4aR,5S,7S,8aR)-5-[tert-butyl(diphenyl)silyl]oxy-7-methoxy-1-methyl-1-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethylocta-5,7-dien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25180339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).