trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

C26H34F6O3 — CID 11699104

About trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (PubChem CID 11699104) has the molecular formula C26H34F6O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
• PubChem CID: 11699104
• Molecular Formula: C26H34F6O3
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.24
• IUPAC Name: trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C26H34F6O3/c1-16(8-7-12-24(35,25(27,28)29)26(30,31)32)23(5)13-11-19(22(23,3)4)10-6-9-18-14-20(33)15-21(34)17(18)2/h6,9-10,16,19-21,33-35H,2,8,11,13-15H2,1,3-5H3/b10-6+,18-9-/t16-,19-,20-,21+,23-/m1/s1
• InChIKey: FKAANNCGMJCBNF-VQYWLEADSA-N
• XLogP: 5.87
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (CID 11699104) is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CC#CC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?

The InChIKey is FKAANNCGMJCBNF-VQYWLEADSA-N. The full InChI is InChI=1S/C26H34F6O3/c1-16(8-7-12-24(35,25(27,28)29)26(30,31)32)23(5)13-11-19(22(23,3)4)10-6-9-18-14-20(33)15-21(34)17(18)2/h6,9-10,16,19-21,33-35H,2,8,11,13-15H2,1,3-5H3/b10-6+,18-9-/t16-,19-,20-,21+,23-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?

trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 508.54 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 11699104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).