3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C31H28O6 — CID 101427831

About 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 101427831) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• PubChem CID: 101427831
• Molecular Formula: C31H28O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.19
• IUPAC Name: 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)C2C=CC1C2
• InChI: InChI=1S/C31H28O6/c1-34-30(32)28-24-12-13-25(16-24)29(28)31(33)37-20-23-14-26(35-18-21-8-4-2-5-9-21)17-27(15-23)36-19-22-10-6-3-7-11-22/h2-15,17,24-25H,16,18-20H2,1H3
• InChIKey: ATKAVSSQGFELBA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The IUPAC name of 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 101427831) is 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

What is the SMILES notation for 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The canonical SMILES for 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)C2C=CC1C2.

What is the InChIKey of 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

The InChIKey is ATKAVSSQGFELBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c1-34-30(32)28-24-12-13-25(16-24)29(28)31(33)37-20-23-14-26(35-18-21-8-4-2-5-9-21)17-27(15-23)36-19-22-10-6-3-7-11-22/h2-15,17,24-25H,16,18-20H2,1H3.

What are the key properties of 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?

3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 101427831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).