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-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C44H66O15 — CID 10056317

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-propanoyloxy-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-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10056317) has the molecular formula C44H66O15 and a molecular weight of 835.00 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-propanoyloxy-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-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 10056317
• Molecular Formula: C44H66O15
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.44
• 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-propanoyloxy-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)CC)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C44H66O15/c1-17-30(46)53-33-32(54-41(14,15)51-16)42(24-23-26(2)31(52-28(4)45)27(3)25-29-21-19-18-20-22-29)55-34(35(47)56-38(5,6)7)43(50,36(48)57-39(8,9)10)44(33,59-42)37(49)58-40(11,12)13/h18-22,27,31-34,50H,2,17,23-25H2,1,3-16H3/t27?,31?,32-,33-,34-,42-,43-,44-/m1/s1
• InChIKey: SNVYZFZQBKTBBN-BLASKHEHSA-N
• XLogP: 5.84
• TPSA: 188.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	5.84
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': '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-propanoyloxy-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-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10056317) 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-propanoyloxy-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-propanoyloxy-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-propanoyloxy-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)CC)[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-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is SNVYZFZQBKTBBN-BLASKHEHSA-N. The full InChI is InChI=1S/C44H66O15/c1-17-30(46)53-33-32(54-41(14,15)51-16)42(24-23-26(2)31(52-28(4)45)27(3)25-29-21-19-18-20-22-29)55-34(35(47)56-38(5,6)7)43(50,36(48)57-39(8,9)10)44(33,59-42)37(49)58-40(11,12)13/h18-22,27,31-34,50H,2,17,23-25H2,1,3-16H3/t27?,31?,32-,33-,34-,42-,43-,44-/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-propanoyloxy-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-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 835.00 g/mol, XLogP of 5.84, 16 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-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10056317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).