(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate

C22H34O5 — CID 141422375

About (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate

(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 141422375) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 141422375
• Molecular Formula: C22H34O5
• Molecular Weight: 378.51 g/mol
• Exact Mass: 378.24
• IUPAC Name: (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(O)(C(=O)OC(=O)C1(O)CC3CCC1(C)C3(C)C)C2
• InChI: InChI=1S/C22H34O5/c1-17(2)13-7-9-19(17,5)21(25,11-13)15(23)27-16(24)22(26)12-14-8-10-20(22,6)18(14,3)4/h13-14,25-26H,7-12H2,1-6H3
• InChIKey: BNFWZRAPOMRMSG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 141422375) is (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1(C)C2CCC1(C)C(O)(C(=O)OC(=O)C1(O)CC3CCC1(C)C3(C)C)C2.

What is the InChIKey of (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is BNFWZRAPOMRMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-17(2)13-7-9-19(17,5)21(25,11-13)15(23)27-16(24)22(26)12-14-8-10-20(22,6)18(14,3)4/h13-14,25-26H,7-12H2,1-6H3.

What are the key properties of (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?

(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 141422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).