3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C45H70O11 — CID 20622060

About 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 20622060) has the molecular formula C45H70O11 and a molecular weight of 787.04 g/mol. Its IUPAC name is 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 20622060
• Molecular Formula: C45H70O11
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.49
• IUPAC Name: 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C)(C)OC1=O)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C45H70O11/c1-11-38(8,34(48)55-40(10,27(2)3)41-13-28-12-29(14-41)16-42(50,15-28)23-41)22-39(9,21-36(4,5)33(47)53-31-20-37(6,7)54-32(31)46)35(49)56-45-19-30-17-43(51,25-45)24-44(52,18-30)26-45/h27-31,50-52H,11-26H2,1-10H3
• InChIKey: FLEKXGOEPIHKMT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 20622060) is 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C)(C)OC1=O)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The InChIKey is FLEKXGOEPIHKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70O11/c1-11-38(8,34(48)55-40(10,27(2)3)41-13-28-12-29(14-41)16-42(50,15-28)23-41)22-39(9,21-36(4,5)33(47)53-31-20-37(6,7)54-32(31)46)35(49)56-45-19-30-17-43(51,25-45)24-44(52,18-30)26-45/h27-31,50-52H,11-26H2,1-10H3.

What are the key properties of 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 787.04 g/mol, XLogP of 6.88, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20622060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).