3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

C38H56O9 — CID 90724410

About 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 90724410) has the molecular formula C38H56O9 and a molecular weight of 656.86 g/mol. Its IUPAC name is 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
• PubChem CID: 90724410
• Molecular Formula: C38H56O9
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.39
• IUPAC Name: 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
• SMILES: CCC1(OC(=O)C(CC(C)(C)C(=O)OC2C3CC4CC2CC(O)(C4)C3)CC(C)(CC)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCC1
• InChI: InChI=1S/C38H56O9/c1-6-36(5,34(42)46-29-22-14-26-27(15-22)32(40)44-30(26)29)18-25(31(39)47-38(7-2)10-8-9-11-38)17-35(3,4)33(41)45-28-23-12-21-13-24(28)20-37(43,16-21)19-23/h21-30,43H,6-20H2,1-5H3
• InChIKey: AFMAQTKPKDNQDP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (CID 90724410) is 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is CCC1(OC(=O)C(CC(C)(C)C(=O)OC2C3CC4CC2CC(O)(C4)C3)CC(C)(CC)C(=O)OC2C3CC4C(=O)OC2C4C3)CCCC1.

What is the InChIKey of 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?

The InChIKey is AFMAQTKPKDNQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O9/c1-6-36(5,34(42)46-29-22-14-26-27(15-22)32(40)44-30(26)29)18-25(31(39)47-38(7-2)10-8-9-11-38)17-35(3,4)33(41)45-28-23-12-21-13-24(28)20-37(43,16-21)19-23/h21-30,43H,6-20H2,1-5H3.

What are the key properties of 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?

3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 656.86 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 90724410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).