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

C30H34O5 — CID 1035443

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

2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 1035443) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• PubChem CID: 1035443
• Molecular Formula: C30H34O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.24
• IUPAC Name: 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
• SMILES: CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2OCc2ccccc2)C(=O)C1
• InChI: InChI=1S/C30H34O5/c1-29(2)14-21(31)27(22(32)15-29)26(28-23(33)16-30(3,4)17-24(28)34)20-12-8-9-13-25(20)35-18-19-10-6-5-7-11-19/h5-13,26-27,33H,14-18H2,1-4H3/t26-/m1/s1
• InChIKey: IUBCPQXNWONRMD-AREMUKBSSA-N
• XLogP: 6.12
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	6.12
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-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The IUPAC name of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 1035443) is 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?

The canonical SMILES for 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2OCc2ccccc2)C(=O)C1.

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

The InChIKey is IUBCPQXNWONRMD-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34O5/c1-29(2)14-21(31)27(22(32)15-29)26(28-23(33)16-30(3,4)17-24(28)34)20-12-8-9-13-25(20)35-18-19-10-6-5-7-11-19/h5-13,26-27,33H,14-18H2,1-4H3/t26-/m1/s1.

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

2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 474.60 g/mol, XLogP of 6.12, 6 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-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 1035443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).