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

C28H40F6O4 — CID 10302911

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10302911) has the molecular formula C28H40F6O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 10302911
• Molecular Formula: C28H40F6O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.28
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)COCCCC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C28H40F6O4/c1-17(16-38-13-5-12-26(37,27(29,30)31)28(32,33)34)22-9-10-23-19(6-4-11-25(22,23)3)7-8-20-14-21(35)15-24(36)18(20)2/h7-8,17,21-24,35-37H,2,4-6,9-16H2,1,3H3/b19-7+,20-8-/t17-,21+,22?,23?,24-,25+/m0/s1
• InChIKey: UCFXCHLFBRATJI-AMMCLCNTSA-N
• XLogP: 6.42
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10302911) is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)COCCCC(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O.

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

The InChIKey is UCFXCHLFBRATJI-AMMCLCNTSA-N. The full InChI is InChI=1S/C28H40F6O4/c1-17(16-38-13-5-12-26(37,27(29,30)31)28(32,33)34)22-9-10-23-19(6-4-11-25(22,23)3)7-8-20-14-21(35)15-24(36)18(20)2/h7-8,17,21-24,35-37H,2,4-6,9-16H2,1,3H3/b19-7+,20-8-/t17-,21+,22?,23?,24-,25+/m0/s1.

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 554.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10302911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).