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

C32H34O5S — CID 177249721

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249721) has the molecular formula C32H34O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249721
• Molecular Formula: C32H34O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
• SMILES: COc1ccc2cc(-c3ccc(C(C4=C(O)CC(C)(C)CC4=O)C4=C(O)CC(C)(C)CC4=O)s3)ccc2c1
• InChI: InChI=1S/C32H34O5S/c1-31(2)14-22(33)28(23(34)15-31)30(29-24(35)16-32(3,4)17-25(29)36)27-11-10-26(38-27)20-7-6-19-13-21(37-5)9-8-18(19)12-20/h6-13,30,33,35H,14-17H2,1-5H3
• InChIKey: NGXDRENNRDNYPX-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	8.06
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-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249721) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc2cc(-c3ccc(C(C4=C(O)CC(C)(C)CC4=O)C4=C(O)CC(C)(C)CC4=O)s3)ccc2c1.

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

The InChIKey is NGXDRENNRDNYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O5S/c1-31(2)14-22(33)28(23(34)15-31)30(29-24(35)16-32(3,4)17-25(29)36)27-11-10-26(38-27)20-7-6-19-13-21(37-5)9-8-18(19)12-20/h6-13,30,33,35H,14-17H2,1-5H3.

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 530.69 g/mol, XLogP of 8.06, 5 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-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).