2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C28H42O5 — CID 18684320

About 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18684320) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
• PubChem CID: 18684320
• Molecular Formula: C28H42O5
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.30
• IUPAC Name: 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1C3CCC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2
• InChI: InChI=1S/C28H42O5/c1-27(2)21-8-9-28(27,3)22(13-21)33-26(30)24-19-7-6-18(12-19)23(24)25(29)32-15-31-14-20-11-16-4-5-17(20)10-16/h16-24H,4-15H2,1-3H3
• InChIKey: BVKJHHCBTUZOLB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?

The IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684320) is 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

What is the SMILES notation for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?

The canonical SMILES for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1C3CCC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2.

What is the InChIKey of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?

The InChIKey is BVKJHHCBTUZOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-27(2)21-8-9-28(27,3)22(13-21)33-26(30)24-19-7-6-18(12-19)23(24)25(29)32-15-31-14-20-11-16-4-5-17(20)10-16/h16-24H,4-15H2,1-3H3.

What are the key properties of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?

2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 458.64 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).