(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol

C28H42F3NO3 — CID 162761295

About (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol

(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol (PubChem CID 162761295) has the molecular formula C28H42F3NO3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 162761295
• Molecular Formula: C28H42F3NO3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.31
• IUPAC Name: (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CN4CCOC(C(F)(F)F)C4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
• InChI: InChI=1S/C28H42F3NO3/c1-17(15-32-12-13-35-25(16-32)28(29,30)31)22-9-10-23-20(6-5-11-27(22,23)4)7-8-21-14-24(33)19(3)26(34)18(21)2/h7-8,17,19,22-26,33-34H,2,5-6,9-16H2,1,3-4H3/b20-7+,21-8-/t17-,19+,22-,23+,24-,25?,26-,27-/m1/s1
• InChIKey: FOEDMODXRBVMTL-IAIYVGGLSA-N
• XLogP: 5.27
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol (CID 162761295) is (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CN4CCOC(C(F)(F)F)C4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O.

What is the InChIKey of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

The InChIKey is FOEDMODXRBVMTL-IAIYVGGLSA-N. The full InChI is InChI=1S/C28H42F3NO3/c1-17(15-32-12-13-35-25(16-32)28(29,30)31)22-9-10-23-20(6-5-11-27(22,23)4)7-8-21-14-24(33)19(3)26(34)18(21)2/h7-8,17,19,22-26,33-34H,2,5-6,9-16H2,1,3-4H3/b20-7+,21-8-/t17-,19+,22-,23+,24-,25?,26-,27-/m1/s1.

What are the key properties of (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol?

(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol has a molecular weight of 497.64 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 162761295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).