trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

C27H33F7O2 — CID 11237748

About trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol (PubChem CID 11237748) has the molecular formula C27H33F7O2 and a molecular weight of 522.55 g/mol. Its IUPAC name is trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
• PubChem CID: 11237748
• Molecular Formula: C27H33F7O2
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.24
• IUPAC Name: trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)=CCC23)C[C@@H](O)C[C@@H]1F
• InChI: InChI=1S/C27H33F7O2/c1-16(6-4-13-25(36,26(29,30)31)27(32,33)34)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(35)15-23(28)17(19)2/h4,8-10,13,16,20,22-23,35-36H,2,5-7,11-12,14-15H2,1,3H3/b13-4+,18-8+,19-9-/t16-,20+,22?,23-,24+/m0/s1
• InChIKey: QSHTUIUFEVKFGE-DMSSEPSDSA-N
• XLogP: 7.46
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?

The IUPAC name of trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol (CID 11237748) is trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?

The canonical SMILES for trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(C(F)(F)F)C(F)(F)F)=CCC23)C[C@@H](O)C[C@@H]1F.

What is the InChIKey of trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?

The InChIKey is QSHTUIUFEVKFGE-DMSSEPSDSA-N. The full InChI is InChI=1S/C27H33F7O2/c1-16(6-4-13-25(36,26(29,30)31)27(32,33)34)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(35)15-23(28)17(19)2/h4,8-10,13,16,20,22-23,35-36H,2,5-7,11-12,14-15H2,1,3H3/b13-4+,18-8+,19-9-/t16-,20+,22?,23-,24+/m0/s1.

What are the key properties of trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?

trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol has a molecular weight of 522.55 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 11237748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).