3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C28H40O3 — CID 18345694

About 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 18345694) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

• Compound Name: 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
• PubChem CID: 18345694
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
• SMILES: O=C1OC2CCCCC2C1C(O)(CCC1CC2CC1C1C3C=CC(C3)C21)C1CCCC1
• InChI: InChI=1S/C28H40O3/c29-27-26(21-7-3-4-8-23(21)31-27)28(30,20-5-1-2-6-20)12-11-16-13-19-15-22(16)25-18-10-9-17(14-18)24(19)25/h9-10,16-26,30H,1-8,11-15H2
• InChIKey: GVKJIQVJADSDFK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?

The IUPAC name of 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 18345694) is 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

What is the SMILES notation for 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?

The canonical SMILES for 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is O=C1OC2CCCCC2C1C(O)(CCC1CC2CC1C1C3C=CC(C3)C21)C1CCCC1.

What is the InChIKey of 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?

The InChIKey is GVKJIQVJADSDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c29-27-26(21-7-3-4-8-23(21)31-27)28(30,20-5-1-2-6-20)12-11-16-13-19-15-22(16)25-18-10-9-17(14-18)24(19)25/h9-10,16-26,30H,1-8,11-15H2.

What are the key properties of 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?

3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 424.63 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-cyclopentyl-1-hydroxy-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 18345694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).