[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C45H68O9 — CID 159252529

About [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159252529) has the molecular formula C45H68O9 and a molecular weight of 753.03 g/mol. Its IUPAC name is [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 159252529
• Molecular Formula: C45H68O9
• Molecular Weight: 753.03 g/mol
• Exact Mass: 752.49
• IUPAC Name: [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(=O)OC(CC1CC2CC1C(C)C2C)C1CCOC1=O.CC1C(=O)OC(=O)C1C.CCC1(OC(=O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C22H34O2.C17H26O4.C6H8O3/c1-4-22(17-6-14-5-15(8-17)9-18(22)7-14)24-21(23)20-11-16-10-19(20)13(3)12(16)2;1-9-10(2)15-7-12(9)6-13(15)8-16(21-11(3)18)14-4-5-20-17(14)19;1-3-4(2)6(8)9-5(3)7/h12-20H,4-11H2,1-3H3;9-10,12-16H,4-8H2,1-3H3;3-4H,1-2H3
• InChIKey: KVMDPTHWGODUPO-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.03
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 159252529) is [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC(=O)OC(CC1CC2CC1C(C)C2C)C1CCOC1=O.CC1C(=O)OC(=O)C1C.CCC1(OC(=O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3.

What is the InChIKey of [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is KVMDPTHWGODUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2.C17H26O4.C6H8O3/c1-4-22(17-6-14-5-15(8-17)9-18(22)7-14)24-21(23)20-11-16-10-19(20)13(3)12(16)2;1-9-10(2)15-7-12(9)6-13(15)8-16(21-11(3)18)14-4-5-20-17(14)19;1-3-4(2)6(8)9-5(3)7/h12-20H,4-11H2,1-3H3;9-10,12-16H,4-8H2,1-3H3;3-4H,1-2H3.

What are the key properties of [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

[2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 753.03 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate;3,4-dimethyloxolane-2,5-dione;(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159252529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).