tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C47H68O15 — CID 15948764

About tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 15948764) has the molecular formula C47H68O15 and a molecular weight of 873.05 g/mol. Its IUPAC name is tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• PubChem CID: 15948764
• Molecular Formula: C47H68O15
• Molecular Weight: 873.05 g/mol
• Exact Mass: 872.46
• IUPAC Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
• SMILES: C[C@H](Cc1ccccc1)[C@H](O)[C@@H](CO)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](OCc1ccccc1)[C@H]2OC(=O)OC(C)(C)C
• InChI: InChI=1S/C47H68O15/c1-29(26-30-20-16-14-17-21-30)33(49)32(27-48)24-25-45-34(56-40(53)61-44(11,12)13)35(55-28-31-22-18-15-19-23-31)47(62-45,39(52)60-43(8,9)10)46(54,38(51)59-42(5,6)7)36(57-45)37(50)58-41(2,3)4/h14-23,29,32-36,48-49,54H,24-28H2,1-13H3/t29-,32-,33+,34-,35-,36-,45+,46-,47+/m1/s1
• InChIKey: SOZMGUXGDQQNLQ-NTSMCEOKSA-N
• XLogP: 6.14
• TPSA: 202.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The IUPAC name of tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 15948764) is tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-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)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The canonical SMILES for tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C[C@H](Cc1ccccc1)[C@H](O)[C@@H](CO)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](OCc1ccccc1)[C@H]2OC(=O)OC(C)(C)C.

What is the InChIKey of tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

The InChIKey is SOZMGUXGDQQNLQ-NTSMCEOKSA-N. The full InChI is InChI=1S/C47H68O15/c1-29(26-30-20-16-14-17-21-30)33(49)32(27-48)24-25-45-34(56-40(53)61-44(11,12)13)35(55-28-31-22-18-15-19-23-31)47(62-45,39(52)60-43(8,9)10)46(54,38(51)59-42(5,6)7)36(57-45)37(50)58-41(2,3)4/h14-23,29,32-36,48-49,54H,24-28H2,1-13H3/t29-,32-,33+,34-,35-,36-,45+,46-,47+/m1/s1.

What are the key properties of tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?

tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 873.05 g/mol, XLogP of 6.14, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl (1S,3S,4S,5R,6R,7R)-4-hydroxy-1-[(3R,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-6-phenylhexyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 15948764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).