(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C24H20ClF3O6 — CID 46844137

About (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 46844137) has the molecular formula C24H20ClF3O6 and a molecular weight of 496.87 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 46844137
• Molecular Formula: C24H20ClF3O6
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.09
• IUPAC Name: (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(C(F)(F)F)cc2)=CC(=O)C[C@H]1C
• InChI: InChI=1S/C24H20ClF3O6/c1-12-8-15(29)9-18(33-11-13-4-6-14(7-5-13)24(26,27)28)23(12)22(30)19-16(31-2)10-17(32-3)20(25)21(19)34-23/h4-7,9-10,12H,8,11H2,1-3H3/t12-,23+/m1/s1
• InChIKey: YUAHXBKVHLJFDM-SPSFWMDKSA-N
• XLogP: 5.40
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 46844137) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(C(F)(F)F)cc2)=CC(=O)C[C@H]1C.

What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The InChIKey is YUAHXBKVHLJFDM-SPSFWMDKSA-N. The full InChI is InChI=1S/C24H20ClF3O6/c1-12-8-15(29)9-18(33-11-13-4-6-14(7-5-13)24(26,27)28)23(12)22(30)19-16(31-2)10-17(32-3)20(25)21(19)34-23/h4-7,9-10,12H,8,11H2,1-3H3/t12-,23+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 496.87 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 46844137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).