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

C29H34O6 — CID 167414783

IUPAC1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate
SMILESCC(C)(C)OC(=O)CC(CC12CC(C1)C2)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=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
InChIKeyMFVFLGJFAJVMSX-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.38
Rot. Bonds10

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 Name1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate
PubChem CID167414783
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name1-O,1-O-dibenzyl 2-O-tert-butyl 1-(1-bicyclo[1.1.1]pentanylmethyl)ethane-1,1,2-tricarboxylate
SMILESCC(C)(C)OC(=O)CC(CC12CC(C1)C2)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=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
InChIKeyMFVFLGJFAJVMSX-UHFFFAOYSA-N
XLogP5.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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).