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

C21H25IO4S — CID 177249738

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-iodothiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249738) has the molecular formula C21H25IO4S and a molecular weight of 500.40 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-iodothiophen-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-iodothiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249738
• Molecular Formula: C21H25IO4S
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.05
• IUPAC Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-iodothiophen-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(I)s2)=C(O)C1
• InChI: InChI=1S/C21H25IO4S/c1-20(2)7-11(23)17(12(24)8-20)19(15-5-6-16(22)27-15)18-13(25)9-21(3,4)10-14(18)26/h5-6,19,23,25H,7-10H2,1-4H3
• InChIKey: GZIUVXBUPSUILG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-iodothiophen-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-iodothiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249738) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-iodothiophen-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-iodothiophen-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-iodothiophen-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(I)s2)=C(O)C1.

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

The InChIKey is GZIUVXBUPSUILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IO4S/c1-20(2)7-11(23)17(12(24)8-20)19(15-5-6-16(22)27-15)18-13(25)9-21(3,4)10-14(18)26/h5-6,19,23,25H,7-10H2,1-4H3.

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-iodothiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 500.40 g/mol, XLogP of 5.84, 3 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-iodothiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).