tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C53H84O14Si — CID 10819751

About tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10819751) has the molecular formula C53H84O14Si and a molecular weight of 973.33 g/mol. Its IUPAC name is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 10819751
• Molecular Formula: C53H84O14Si
• Molecular Weight: 973.33 g/mol
• Exact Mass: 972.56
• IUPAC Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• SMILES: C=C(CC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O[Si](CC)(CC)CC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C53H84O14Si/c1-19-34(5)32-35(6)28-29-40(55)61-43-42(66-68(20-2,21-3)22-4)51(31-30-36(7)41(60-38(9)54)37(8)33-39-26-24-23-25-27-39)62-44(45(56)63-48(10,11)12)52(59,46(57)64-49(13,14)15)53(43,67-51)47(58)65-50(16,17)18/h23-29,34-35,37,41-44,59H,7,19-22,30-33H2,1-6,8-18H3/b29-28+/t34-,35+,37+,41+,42+,43+,44+,51-,52+,53-/m0/s1
• InChIKey: KSPOVTVCYAWZLO-RINRGTTLSA-N
• XLogP: 9.68
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.33
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10819751) is tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

What is the SMILES notation for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The canonical SMILES for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[C@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O[Si](CC)(CC)CC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.

What is the InChIKey of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is KSPOVTVCYAWZLO-RINRGTTLSA-N. The full InChI is InChI=1S/C53H84O14Si/c1-19-34(5)32-35(6)28-29-40(55)61-43-42(66-68(20-2,21-3)22-4)51(31-30-36(7)41(60-38(9)54)37(8)33-39-26-24-23-25-27-39)62-44(45(56)63-48(10,11)12)52(59,46(57)64-49(13,14)15)53(43,67-51)47(58)65-50(16,17)18/h23-29,34-35,37,41-44,59H,7,19-22,30-33H2,1-6,8-18H3/b29-28+/t34-,35+,37+,41+,42+,43+,44+,51-,52+,53-/m0/s1.

What are the key properties of tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 973.33 g/mol, XLogP of 9.68, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-triethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10819751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).