3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate

C41H49NO5 — CID 175791997

About 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate

3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate (PubChem CID 175791997) has the molecular formula C41H49NO5 and a molecular weight of 635.85 g/mol. Its IUPAC name is 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate
• PubChem CID: 175791997
• Molecular Formula: C41H49NO5
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.36
• IUPAC Name: 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate
• SMILES: CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OC(=O)C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c1
• InChI: InChI=1S/C41H49NO5/c1-5-6-7-15-30-24-38(43)36(21-20-29(4)14-12-13-28(2)3)39(25-30)47-40(44)31-22-23-42(26-31)41(45)46-27-37-34-18-10-8-16-32(34)33-17-9-11-19-35(33)37/h8-11,13,16-20,24-25,31,37,43H,5-7,12,14-15,21-23,26-27H2,1-4H3
• InChIKey: BNPFIEPPAFASLZ-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate?

The IUPAC name of 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate (CID 175791997) is 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate.

What is the SMILES notation for 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate?

The canonical SMILES for 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OC(=O)C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c1.

What is the InChIKey of 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate?

The InChIKey is BNPFIEPPAFASLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49NO5/c1-5-6-7-15-30-24-38(43)36(21-20-29(4)14-12-13-28(2)3)39(25-30)47-40(44)31-22-23-42(26-31)41(45)46-27-37-34-18-10-8-16-32(34)33-17-9-11-19-35(33)37/h8-11,13,16-20,24-25,31,37,43H,5-7,12,14-15,21-23,26-27H2,1-4H3.

What are the key properties of 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate?

3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate has a molecular weight of 635.85 g/mol, XLogP of 9.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 175791997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).