1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate

C₂₉H₃₄O₆ — CID 167414783

About 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate

1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate (PubChem CID 167414783) has the molecular formula C₂₉H₃₄O₆ and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate.

Molecular Properties

• Compound Name: 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate
• PubChem CID: 167414783
• Molecular Formula: C₂₉H₃₄O₆
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.24
• IUPAC Name: 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate
• SMILES: CC(C)(C)OC(=O)CC(CC12CC(C1)C2)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H34O6/c1-27(2,3)35-24(30)17-29(20-28-14-23(15-28)16-28,25(31)33-18-21-10-6-4-7-11-21)26(32)34-19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3
• InChIKey: MFVFLGJFAJVMSX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate?

The IUPAC name of 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate (CID 167414783) is 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate.

What is the SMILES notation for 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate?

The canonical SMILES for 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate is CC(C)(C)OC(=O)CC(CC12CC(C1)C2)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate?

The InChIKey is MFVFLGJFAJVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-27(2,3)35-24(30)17-29(20-28-14-23(15-28)16-28,25(31)33-18-21-10-6-4-7-11-21)26(32)34-19-22-12-8-5-9-13-22/h4-13,23H,14-20H2,1-3H3.

What are the key properties of 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate?

1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 167414783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167414783 — identifiers, structure, computed properties (public domain)

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