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

C27H29FO4S — CID 177249748

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

2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249748) has the molecular formula C27H29FO4S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 177249748
• Molecular Formula: C27H29FO4S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3F)s2)=C(O)C1
• InChI: InChI=1S/C27H29FO4S/c1-26(2)11-17(29)23(18(30)12-26)25(24-19(31)13-27(3,4)14-20(24)32)22-10-9-21(33-22)15-7-5-6-8-16(15)28/h5-10,25,29,31H,11-14H2,1-4H3
• InChIKey: LNOFVWYAPBAEOD-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 177249748) is 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3F)s2)=C(O)C1.

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

The InChIKey is LNOFVWYAPBAEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO4S/c1-26(2)11-17(29)23(18(30)12-26)25(24-19(31)13-27(3,4)14-20(24)32)22-10-9-21(33-22)15-7-5-6-8-16(15)28/h5-10,25,29,31H,11-14H2,1-4H3.

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

2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 468.59 g/mol, XLogP of 7.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).