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

C31H32O4S — CID 177249722

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-naphthalen-2-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249722) has the molecular formula C31H32O4S and a molecular weight of 500.66 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-naphthalen-2-ylthiophen-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-naphthalen-2-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249722
• Molecular Formula: C31H32O4S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.20
• IUPAC Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-naphthalen-2-ylthiophen-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(-c3ccc4ccccc4c3)s2)=C(O)C1
• InChI: InChI=1S/C31H32O4S/c1-30(2)14-21(32)27(22(33)15-30)29(28-23(34)16-31(3,4)17-24(28)35)26-12-11-25(36-26)20-10-9-18-7-5-6-8-19(18)13-20/h5-13,29,32,34H,14-17H2,1-4H3
• InChIKey: OYORCTXSIYFJHQ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	8.05
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-naphthalen-2-ylthiophen-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-naphthalen-2-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249722) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-naphthalen-2-ylthiophen-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-naphthalen-2-ylthiophen-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-naphthalen-2-ylthiophen-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(-c3ccc4ccccc4c3)s2)=C(O)C1.

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

The InChIKey is OYORCTXSIYFJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4S/c1-30(2)14-21(32)27(22(33)15-30)29(28-23(34)16-31(3,4)17-24(28)35)26-12-11-25(36-26)20-10-9-18-7-5-6-8-19(18)13-20/h5-13,29,32,34H,14-17H2,1-4H3.

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-naphthalen-2-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 500.66 g/mol, XLogP of 8.05, 4 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-naphthalen-2-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).