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

C27H29ClO4S — CID 29230059

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

2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 29230059) has the molecular formula C27H29ClO4S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 29230059
• Molecular Formula: C27H29ClO4S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(Cl)cc3)s2)=C(O)C1
• InChI: InChI=1S/C27H29ClO4S/c1-26(2)11-17(29)23(18(30)12-26)25(24-19(31)13-27(3,4)14-20(24)32)22-10-9-21(33-22)15-5-7-16(28)8-6-15/h5-10,25,29,31H,11-14H2,1-4H3
• InChIKey: ATEAHQXGEFVDEE-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 29230059) is 2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

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

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

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

The InChIKey is ATEAHQXGEFVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO4S/c1-26(2)11-17(29)23(18(30)12-26)25(24-19(31)13-27(3,4)14-20(24)32)22-10-9-21(33-22)15-5-7-16(28)8-6-15/h5-10,25,29,31H,11-14H2,1-4H3.

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

2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 485.05 g/mol, XLogP of 7.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 29230059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).