Hornel

C₂₇H₃₈F₆O₃ — CID 13075719

About Hornel

Hornel (PubChem CID 13075719) has the molecular formula C₂₇H₃₈F₆O₃ and a molecular weight of 524.59 g/mol. Its IUPAC name is trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: Hornel
• PubChem CID: 13075719
• Molecular Formula: C₂₇H₃₈F₆O₃
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.27
• IUPAC Name: trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-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)[C@@H]([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C27H38F6O3/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/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9+/t16-,20-,21-,22+,23+,24-/m1/s1
• InChIKey: XPYGGHVSFMUHLH-WSRTYSJNSA-N
• XLogP: 6.79
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Hornel?

The IUPAC name of Hornel (CID 13075719) is trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-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 Hornel?

The canonical SMILES for Hornel is C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of Hornel?

The InChIKey is XPYGGHVSFMUHLH-WSRTYSJNSA-N. The full InChI is InChI=1S/C27H38F6O3/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/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9+/t16-,20-,21-,22+,23+,24-/m1/s1.

What are the key properties of Hornel?

Hornel has a molecular weight of 524.59 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Hornel is sourced from PubChem (CID 13075719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 13075719 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1127 — approved-drug record (CC BY-SA 4.0)

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