tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C58H86O15 — CID 10328679

About tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10328679) has the molecular formula C58H86O15 and a molecular weight of 1023.31 g/mol. Its IUPAC name is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 10328679
• Molecular Formula: C58H86O15
• Molecular Weight: 1023.31 g/mol
• Exact Mass: 1022.60
• IUPAC Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-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)CCCCCCCCCCc1ccccc1)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C58H86O15/c1-39(45(66-41(3)59)40(2)38-43-33-27-23-28-34-43)36-37-56-46(68-55(13,14)65-15)47(67-44(60)35-29-21-19-17-16-18-20-24-30-42-31-25-22-26-32-42)58(73-56,51(63)72-54(10,11)12)57(64,50(62)71-53(7,8)9)48(69-56)49(61)70-52(4,5)6/h22-23,25-28,31-34,40,45-48,64H,1,16-21,24,29-30,35-38H2,2-15H3/t40?,45?,46-,47-,48-,56-,57-,58-/m1/s1
• InChIKey: IFZIGAYQXHZXPU-UOSGHQKRSA-N
• XLogP: 10.19
• TPSA: 188.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.31
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10328679) is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

What is the SMILES notation for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The canonical SMILES for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-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)CCCCCCCCCCc1ccccc1)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1.

What is the InChIKey of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is IFZIGAYQXHZXPU-UOSGHQKRSA-N. The full InChI is InChI=1S/C58H86O15/c1-39(45(66-41(3)59)40(2)38-43-33-27-23-28-34-43)36-37-56-46(68-55(13,14)65-15)47(67-44(60)35-29-21-19-17-16-18-20-24-30-42-31-25-22-26-32-42)58(73-56,51(63)72-54(10,11)12)57(64,50(62)71-53(7,8)9)48(69-56)49(61)70-52(4,5)6/h22-23,25-28,31-34,40,45-48,64H,1,16-21,24,29-30,35-38H2,2-15H3/t40?,45?,46-,47-,48-,56-,57-,58-/m1/s1.

What are the key properties of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 1023.31 g/mol, XLogP of 10.19, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(11-phenylundecanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10328679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).