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

C29H36F6O5 — CID 143025629

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

[(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate (PubChem CID 143025629) has the molecular formula C29H36F6O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is [(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate
• PubChem CID: 143025629
• Molecular Formula: C29H36F6O5
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.25
• IUPAC Name: [(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate
• SMILES: CC(=O)O[C@@H]1CC(=C/C=C2\CCC[C@]3(C)C(CC/C=C\C(O)(C(F)(F)F)C(F)(F)F)=CCC23)C[C@@H](OC(C)=O)C1
• InChI: InChI=1S/C29H36F6O5/c1-18(36)39-23-15-20(16-24(17-23)40-19(2)37)9-10-21-7-6-13-26(3)22(11-12-25(21)26)8-4-5-14-27(38,28(30,31)32)29(33,34)35/h5,9-11,14,23-25,38H,4,6-8,12-13,15-17H2,1-3H3/b14-5-,21-10+/t23-,24-,25?,26-/m1/s1
• InChIKey: VMLUZXYGBDNMEU-ZSVKSVKMSA-N
• XLogP: 7.22
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate (CID 143025629) is [(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate.

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

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

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

The InChIKey is VMLUZXYGBDNMEU-ZSVKSVKMSA-N. The full InChI is InChI=1S/C29H36F6O5/c1-18(36)39-23-15-20(16-24(17-23)40-19(2)37)9-10-21-7-6-13-26(3)22(11-12-25(21)26)8-4-5-14-27(38,28(30,31)32)29(33,34)35/h5,9-11,14,23-25,38H,4,6-8,12-13,15-17H2,1-3H3/b14-5-,21-10+/t23-,24-,25?,26-/m1/s1.

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

[(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate has a molecular weight of 578.59 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(Z)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate is sourced from PubChem (CID 143025629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).