2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C28H32O5 — CID 124544746

About 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 124544746) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• PubChem CID: 124544746
• Molecular Formula: C28H32O5
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.22
• IUPAC Name: 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• SMILES: COc1ccc2ccccc2c1[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
• InChI: InChI=1S/C28H32O5/c1-27(2)12-18(29)24(19(30)13-27)26(25-20(31)14-28(3,4)15-21(25)32)23-17-9-7-6-8-16(17)10-11-22(23)33-5/h6-11,24,26,31H,12-15H2,1-5H3/t26-/m1/s1
• InChIKey: JGLJIWGBLAWCLJ-AREMUKBSSA-N
• XLogP: 5.71
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The IUPAC name of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 124544746) is 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

What is the SMILES notation for 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The canonical SMILES for 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc2ccccc2c1[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O.

What is the InChIKey of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The InChIKey is JGLJIWGBLAWCLJ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32O5/c1-27(2)12-18(29)24(19(30)13-27)26(25-20(31)14-28(3,4)15-21(25)32)23-17-9-7-6-8-16(17)10-11-22(23)33-5/h6-11,24,26,31H,12-15H2,1-5H3/t26-/m1/s1.

What are the key properties of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 448.56 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 124544746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).