ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate

C34H50O6 — CID 172753847

About ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate

ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate (PubChem CID 172753847) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate
• PubChem CID: 172753847
• Molecular Formula: C34H50O6
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.36
• IUPAC Name: ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate
• SMILES: CCC(COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C12CCC(C1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C34H50O6/c1-8-22(17-38-28(35)25-15-21-14-24(25)27-20-10-9-19(13-20)26(21)27)33-12-11-23(16-33)34(18-33,29(36)39-31(2,3)4)30(37)40-32(5,6)7/h9-10,19-27H,8,11-18H2,1-7H3
• InChIKey: KSZZNUJRTZHXGF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	6.51
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'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate?

The IUPAC name of ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate (CID 172753847) is ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate.

What is the SMILES notation for ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate?

The canonical SMILES for ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate is CCC(COC(=O)C1CC2CC1C1C3C=CC(C3)C21)C12CCC(C1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C2.

What is the InChIKey of ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate?

The InChIKey is KSZZNUJRTZHXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O6/c1-8-22(17-38-28(35)25-15-21-14-24(25)27-20-10-9-19(13-20)26(21)27)33-12-11-23(16-33)34(18-33,29(36)39-31(2,3)4)30(37)40-32(5,6)7/h9-10,19-27H,8,11-18H2,1-7H3.

What are the key properties of ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate?

ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate has a molecular weight of 554.77 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[1-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)butan-2-yl]bicyclo[2.2.1]heptane-2,2-dicarboxylate is sourced from PubChem (CID 172753847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).