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

C27H34F6O3 — CID 89080620

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 89080620) has the molecular formula C27H34F6O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 89080620
• Molecular Formula: C27H34F6O3
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.24
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• 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]1O
• InChI: InChI=1S/C27H34F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h4,8-10,13,16,20,22-23,34-36H,2,5-7,11-12,14-15H2,1,3H3/b13-4-,18-8+,19-9-/t16-,20-,22?,23+,24-/m1/s1
• InChIKey: PPBSJIPSVIVOGA-HBNUMOSGSA-N
• XLogP: 6.49
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 89080620) is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 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]1O.

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

The InChIKey is PPBSJIPSVIVOGA-HBNUMOSGSA-N. The full InChI is InChI=1S/C27H34F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h4,8-10,13,16,20,22-23,34-36H,2,5-7,11-12,14-15H2,1,3H3/b13-4-,18-8+,19-9-/t16-,20-,22?,23+,24-/m1/s1.

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 520.55 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 89080620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).