[(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate

C30H36F6O5 — CID 143025641

About [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate

[(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate (PubChem CID 143025641) has the molecular formula C30H36F6O5 and a molecular weight of 590.60 g/mol. Its IUPAC name is [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate
• PubChem CID: 143025641
• Molecular Formula: C30H36F6O5
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.25
• IUPAC Name: [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate
• SMILES: CC(=O)OC1C/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CCC23)C[C@@H](OC(C)=O)C1
• InChI: InChI=1S/C30H36F6O5/c1-18(7-5-14-28(39,29(31,32)33)30(34,35)36)25-11-12-26-22(8-6-13-27(25,26)4)10-9-21-15-23(40-19(2)37)17-24(16-21)41-20(3)38/h9-11,18,23-24,26,39H,6-8,12-13,15-17H2,1-4H3/b21-9-,22-10+/t18-,23-,24?,26?,27-/m1/s1
• InChIKey: LOKKHZVPLKDZIT-BKCVYNMWSA-N
• XLogP: 6.91
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate?

The IUPAC name of [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate (CID 143025641) is [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate.

What is the SMILES notation for [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate?

The canonical SMILES for [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate is CC(=O)OC1C/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)=CCC23)C[C@@H](OC(C)=O)C1.

What is the InChIKey of [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate?

The InChIKey is LOKKHZVPLKDZIT-BKCVYNMWSA-N. The full InChI is InChI=1S/C30H36F6O5/c1-18(7-5-14-28(39,29(31,32)33)30(34,35)36)25-11-12-26-22(8-6-13-27(25,26)4)10-9-21-15-23(40-19(2)37)17-24(16-21)41-20(3)38/h9-11,18,23-24,26,39H,6-8,12-13,15-17H2,1-4H3/b21-9-,22-10+/t18-,23-,24?,26?,27-/m1/s1.

What are the key properties of [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate?

[(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate has a molecular weight of 590.60 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate is sourced from PubChem (CID 143025641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).