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-(3-methylbutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C46H72O14 — CID 10418106

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-(3-methylbutoxy)-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-(3-methylbutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10418106) has the molecular formula C46H72O14 and a molecular weight of 849.07 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-(3-methylbutoxy)-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-(3-methylbutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 10418106
• Molecular Formula: C46H72O14
• Molecular Weight: 849.07 g/mol
• Exact Mass: 848.49
• 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-(3-methylbutoxy)-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](OCCC(C)C)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C46H72O14/c1-28(2)24-26-53-35-34(55-43(15,16)52-17)44(25-23-29(3)33(54-31(5)47)30(4)27-32-21-19-18-20-22-32)56-36(37(48)57-40(6,7)8)45(51,38(49)58-41(9,10)11)46(35,60-44)39(50)59-42(12,13)14/h18-22,28,30,33-36,51H,3,23-27H2,1-2,4-17H3/t30?,33?,34-,35-,36-,44-,45-,46-/m1/s1
• InChIKey: ZDDFINCQQMUDIK-WBZYAZCSSA-N
• XLogP: 6.95
• TPSA: 171.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.07
LogP ≤ 5	6.95
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': '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-(3-methylbutoxy)-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-(3-methylbutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10418106) 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-(3-methylbutoxy)-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-(3-methylbutoxy)-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-(3-methylbutoxy)-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](OCCC(C)C)[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-(3-methylbutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is ZDDFINCQQMUDIK-WBZYAZCSSA-N. The full InChI is InChI=1S/C46H72O14/c1-28(2)24-26-53-35-34(55-43(15,16)52-17)44(25-23-29(3)33(54-31(5)47)30(4)27-32-21-19-18-20-22-32)56-36(37(48)57-40(6,7)8)45(51,38(49)58-41(9,10)11)46(35,60-44)39(50)59-42(12,13)14/h18-22,28,30,33-36,51H,3,23-27H2,1-2,4-17H3/t30?,33?,34-,35-,36-,44-,45-,46-/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-(3-methylbutoxy)-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-(3-methylbutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 849.07 g/mol, XLogP of 6.95, 18 rotatable bonds, 1 hydrogen bond donors, and 14 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-(3-methylbutoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10418106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).