[(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone

C26H33FO — CID 92840778

About [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone

[(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone (PubChem CID 92840778) has the molecular formula C26H33FO and a molecular weight of 380.55 g/mol. Its IUPAC name is [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone
• PubChem CID: 92840778
• Molecular Formula: C26H33FO
• Molecular Weight: 380.55 g/mol
• Exact Mass: 380.25
• IUPAC Name: [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone
• SMILES: CC1=C2CC[C@H]3[C@H]4CC[C@@H](C(=O)c5ccc(F)cc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
• InChI: InChI=1S/C26H33FO/c1-16-12-14-25(2)20(16)9-8-19-21-10-11-23(26(21,3)15-13-22(19)25)24(28)17-4-6-18(27)7-5-17/h4-7,19,21-23H,8-15H2,1-3H3/t19-,21+,22-,23-,25-,26-/m0/s1
• InChIKey: WNGRBEAUTJGOIR-FNLBEDGWSA-N
• XLogP: 6.98
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.55
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone (CID 92840778) is [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone?

The canonical SMILES for [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone is CC1=C2CC[C@H]3[C@H]4CC[C@@H](C(=O)c5ccc(F)cc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.

What is the InChIKey of [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone?

The InChIKey is WNGRBEAUTJGOIR-FNLBEDGWSA-N. The full InChI is InChI=1S/C26H33FO/c1-16-12-14-25(2)20(16)9-8-19-21-10-11-23(26(21,3)15-13-22(19)25)24(28)17-4-6-18(27)7-5-17/h4-7,19,21-23H,8-15H2,1-3H3/t19-,21+,22-,23-,25-,26-/m0/s1.

What are the key properties of [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone?

[(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone has a molecular weight of 380.55 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,3bS,5aS,6R,8aR,8bS)-1,3a,5a-trimethyl-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 92840778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).