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

C29H34O5S — CID 177249754

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

2-[[5-(3-ethoxyphenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249754) has the molecular formula C29H34O5S and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-[[5-(3-ethoxyphenyl)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-(3-ethoxyphenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249754
• Molecular Formula: C29H34O5S
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.21
• IUPAC Name: 2-[[5-(3-ethoxyphenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CCOc1cccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)c1
• InChI: InChI=1S/C29H34O5S/c1-6-34-18-9-7-8-17(12-18)23-10-11-24(35-23)27(25-19(30)13-28(2,3)14-20(25)31)26-21(32)15-29(4,5)16-22(26)33/h7-12,27,30,32H,6,13-16H2,1-5H3
• InChIKey: DVDKKXPBMKVKGA-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethoxyphenyl)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-(3-ethoxyphenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 177249754) is 2-[[5-(3-ethoxyphenyl)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-(3-ethoxyphenyl)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-(3-ethoxyphenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCOc1cccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)c1.

What is the InChIKey of 2-[[5-(3-ethoxyphenyl)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 DVDKKXPBMKVKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5S/c1-6-34-18-9-7-8-17(12-18)23-10-11-24(35-23)27(25-19(30)13-28(2,3)14-20(25)31)26-21(32)15-29(4,5)16-22(26)33/h7-12,27,30,32H,6,13-16H2,1-5H3.

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

2-[[5-(3-ethoxyphenyl)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 494.65 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-ethoxyphenyl)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 177249754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).