tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C38H58O12 — CID 10055565

About tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10055565) has the molecular formula C38H58O12 and a molecular weight of 706.87 g/mol. Its IUPAC name is tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 10055565
• Molecular Formula: C38H58O12
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.39
• IUPAC Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• SMILES: COC(C)(C)O[C@@H]1[C@@H](O)[C@]2(C(=O)OC(C)(C)C)O[C@@]1(CC/C=C/C(C)Cc1ccccc1)O[C@H](C(=O)OC(C)(C)C)[C@@]2(O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H58O12/c1-24(23-25-20-15-14-16-21-25)19-17-18-22-36-27(45-35(11,12)44-13)26(39)38(50-36,31(42)49-34(8,9)10)37(43,30(41)48-33(5,6)7)28(46-36)29(40)47-32(2,3)4/h14-17,19-21,24,26-28,39,43H,18,22-23H2,1-13H3/b19-17+/t24?,26-,27-,28-,36-,37-,38-/m1/s1
• InChIKey: XVWUUTZGCFTGMF-MCJSECEQSA-N
• XLogP: 4.95
• TPSA: 156.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10055565) is tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-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)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The canonical SMILES for tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(C)(C)O[C@@H]1[C@@H](O)[C@]2(C(=O)OC(C)(C)C)O[C@@]1(CC/C=C/C(C)Cc1ccccc1)O[C@H](C(=O)OC(C)(C)C)[C@@]2(O)C(=O)OC(C)(C)C.

What is the InChIKey of tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is XVWUUTZGCFTGMF-MCJSECEQSA-N. The full InChI is InChI=1S/C38H58O12/c1-24(23-25-20-15-14-16-21-25)19-17-18-22-36-27(45-35(11,12)44-13)26(39)38(50-36,31(42)49-34(8,9)10)37(43,30(41)48-33(5,6)7)28(46-36)29(40)47-32(2,3)4/h14-17,19-21,24,26-28,39,43H,18,22-23H2,1-13H3/b19-17+/t24?,26-,27-,28-,36-,37-,38-/m1/s1.

What are the key properties of tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 706.87 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl (1R,3S,4S,5S,6R,7R)-4,6-dihydroxy-7-(2-methoxypropan-2-yloxy)-1-[(E)-5-methyl-6-phenylhex-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10055565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).