3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one

C28H29F3O4S — CID 177249729

About 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249729) has the molecular formula C28H29F3O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249729
• Molecular Formula: C28H29F3O4S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.17
• IUPAC Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C(O)C1
• InChI: InChI=1S/C28H29F3O4S/c1-26(2)11-17(32)23(18(33)12-26)25(24-19(34)13-27(3,4)14-20(24)35)22-10-9-21(36-22)15-5-7-16(8-6-15)28(29,30)31/h5-10,25,32,34H,11-14H2,1-4H3
• InChIKey: VWUBKERRDJUSDF-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249729) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C(O)C1.

What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one?

The InChIKey is VWUBKERRDJUSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O4S/c1-26(2)11-17(32)23(18(33)12-26)25(24-19(34)13-27(3,4)14-20(24)35)22-10-9-21(36-22)15-5-7-16(8-6-15)28(29,30)31/h5-10,25,32,34H,11-14H2,1-4H3.

What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one?

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 518.60 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).