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

C29H34O4S — CID 177249742

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(2-phenylethyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249742) has the molecular formula C29H34O4S and a molecular weight of 478.65 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(2-phenylethyl)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-(2-phenylethyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249742
• Molecular Formula: C29H34O4S
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.22
• IUPAC Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(2-phenylethyl)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(CCc3ccccc3)s2)=C(O)C1
• InChI: InChI=1S/C29H34O4S/c1-28(2)14-20(30)25(21(31)15-28)27(26-22(32)16-29(3,4)17-23(26)33)24-13-12-19(34-24)11-10-18-8-6-5-7-9-18/h5-9,12-13,27,30,32H,10-11,14-17H2,1-4H3
• InChIKey: GFSXYMGSBNRNBW-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	7.02
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-(2-phenylethyl)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-(2-phenylethyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249742) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)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(CCc3ccccc3)s2)=C(O)C1.

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

The InChIKey is GFSXYMGSBNRNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4S/c1-28(2)14-20(30)25(21(31)15-28)27(26-22(32)16-29(3,4)17-23(26)33)24-13-12-19(34-24)11-10-18-8-6-5-7-9-18/h5-9,12-13,27,30,32H,10-11,14-17H2,1-4H3.

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(2-phenylethyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 478.65 g/mol, XLogP of 7.02, 6 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-(2-phenylethyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).