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

C29H34O5S — CID 177249726

About 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(methoxymethyl)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-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249726) has the molecular formula C29H34O5S and a molecular weight of 494.65 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(methoxymethyl)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-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249726
• Molecular Formula: C29H34O5S
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.21
• IUPAC Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
• SMILES: COCc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
• InChI: InChI=1S/C29H34O5S/c1-28(2)12-19(30)25(20(31)13-28)27(26-21(32)14-29(3,4)15-22(26)33)24-11-10-23(35-24)18-8-6-17(7-9-18)16-34-5/h6-11,27,30,32H,12-16H2,1-5H3
• InChIKey: DIQYEABJOBHDEJ-UHFFFAOYSA-N
• XLogP: 7.05
• 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	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(methoxymethyl)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-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249726) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is COCc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1.

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

The InChIKey is DIQYEABJOBHDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5S/c1-28(2)12-19(30)25(20(31)13-28)27(26-21(32)14-29(3,4)15-22(26)33)24-11-10-23(35-24)18-8-6-17(7-9-18)16-34-5/h6-11,27,30,32H,12-16H2,1-5H3.

What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(methoxymethyl)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-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 494.65 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).