3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C41H50F3NO4 — CID 3374892

About 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3374892) has the molecular formula C41H50F3NO4 and a molecular weight of 677.85 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

• Compound Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 3374892
• Molecular Formula: C41H50F3NO4
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.37
• IUPAC Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• SMILES: CC1(C)C2CCC(CN3CC4(CCC5C67C=CC8(C=C6C(=O)c6cccc(C(F)(F)F)c6)CC(O)CCC8(C)C7CCC54C)OC3=O)C1C2
• InChI: InChI=1S/C41H50F3NO4/c1-35(2)26-9-8-25(29(35)19-26)22-45-23-39(49-34(45)48)15-12-32-37(39,4)14-11-31-36(3)13-10-28(46)20-38(36)16-17-40(31,32)30(21-38)33(47)24-6-5-7-27(18-24)41(42,43)44/h5-7,16-18,21,25-26,28-29,31-32,46H,8-15,19-20,22-23H2,1-4H3
• InChIKey: HMTSSXQULBERNL-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3374892) is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

What is the SMILES notation for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The canonical SMILES for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is CC1(C)C2CCC(CN3CC4(CCC5C67C=CC8(C=C6C(=O)c6cccc(C(F)(F)F)c6)CC(O)CCC8(C)C7CCC54C)OC3=O)C1C2.

What is the InChIKey of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The InChIKey is HMTSSXQULBERNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F3NO4/c1-35(2)26-9-8-25(29(35)19-26)22-45-23-39(49-34(45)48)15-12-32-37(39,4)14-11-31-36(3)13-10-28(46)20-38(36)16-17-40(31,32)30(21-38)33(47)24-6-5-7-27(18-24)41(42,43)44/h5-7,16-18,21,25-26,28-29,31-32,46H,8-15,19-20,22-23H2,1-4H3.

What are the key properties of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 677.85 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 3374892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).