(2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C37H56O4 — CID 70888765

About (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 70888765) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 70888765
• Molecular Formula: C37H56O4
• Molecular Weight: 564.85 g/mol
• Exact Mass: 564.42
• IUPAC Name: (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: CCCC1(OC(=O)C2CC3CC2C2C4CC(CC4OC(=O)C4(CC(C)(C)C)CC4(C)C)C32)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C37H56O4/c1-7-8-37(24-10-20-9-21(12-24)13-25(37)11-20)41-32(38)27-15-22-14-26(27)31-28-16-23(30(22)31)17-29(28)40-33(39)36(18-34(2,3)4)19-35(36,5)6/h20-31H,7-19H2,1-6H3
• InChIKey: OGWUIWADVBEOBZ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.85
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 70888765) is (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCCC1(OC(=O)C2CC3CC2C2C4CC(CC4OC(=O)C4(CC(C)(C)C)CC4(C)C)C32)C2CC3CC(C2)CC1C3.

What is the InChIKey of (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is OGWUIWADVBEOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O4/c1-7-8-37(24-10-20-9-21(12-24)13-25(37)11-20)41-32(38)27-15-22-14-26(27)31-28-16-23(30(22)31)17-29(28)40-33(39)36(18-34(2,3)4)19-35(36,5)6/h20-31H,7-19H2,1-6H3.

What are the key properties of (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

(2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 564.85 g/mol, XLogP of 8.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 70888765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).