(2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol

C38H47F5O4S — CID 88985348

About (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol

(2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol (PubChem CID 88985348) has the molecular formula C38H47F5O4S and a molecular weight of 694.85 g/mol. Its IUPAC name is (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol.

Molecular Properties

• Compound Name: (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol
• PubChem CID: 88985348
• Molecular Formula: C38H47F5O4S
• Molecular Weight: 694.85 g/mol
• Exact Mass: 694.31
• IUPAC Name: (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol
• SMILES: CCC1C2CC[C@@]3(O)CC4(CCC3=C2[C@@H](c2ccc(-c3ccc(SC)cc3)cc2)C[C@]1(C)[C@H](O)C(F)(F)C(F)(F)F)OCC(C)(C)CO4
• InChI: InChI=1S/C38H47F5O4S/c1-6-29-27-15-17-35(45)20-36(46-21-33(2,3)22-47-36)18-16-30(35)31(27)28(19-34(29,4)32(44)37(39,40)38(41,42)43)25-9-7-23(8-10-25)24-11-13-26(48-5)14-12-24/h7-14,27-29,32,44-45H,6,15-22H2,1-5H3/t27?,28-,29?,32+,34+,35-/m1/s1
• InChIKey: XOEFOBIOQOZYFJ-BVMJCYOASA-N
• XLogP: 9.54
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.85
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol?

The IUPAC name of (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol (CID 88985348) is (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol.

What is the SMILES notation for (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol?

The canonical SMILES for (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol is CCC1C2CC[C@@]3(O)CC4(CCC3=C2[C@@H](c2ccc(-c3ccc(SC)cc3)cc2)C[C@]1(C)[C@H](O)C(F)(F)C(F)(F)F)OCC(C)(C)CO4.

What is the InChIKey of (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol?

The InChIKey is XOEFOBIOQOZYFJ-BVMJCYOASA-N. The full InChI is InChI=1S/C38H47F5O4S/c1-6-29-27-15-17-35(45)20-36(46-21-33(2,3)22-47-36)18-16-30(35)31(27)28(19-34(29,4)32(44)37(39,40)38(41,42)43)25-9-7-23(8-10-25)24-11-13-26(48-5)14-12-24/h7-14,27-29,32,44-45H,6,15-22H2,1-5H3/t27?,28-,29?,32+,34+,35-/m1/s1.

What are the key properties of (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol?

(2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol has a molecular weight of 694.85 g/mol, XLogP of 9.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,4'R,8'aR)-1'-ethyl-2',5,5-trimethyl-4'-[4-(4-methylsulfanylphenyl)phenyl]-2'-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]spiro[1,3-dioxane-2,7'-3,4,5,6,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-ol is sourced from PubChem (CID 88985348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).