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

C28H32O5S — CID 177249737

IUPAC3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIInChI=1S/C28H32O5S/c1-27(2)12-18(29)24(19(30)13-27)26(25-20(31)14-28(3,4)15-21(25)32)23-11-10-22(34-23)16-6-8-17(33-5)9-7-16/h6-11,26,29,31H,12-15H2,1-5H3
InChIKeyWJJMKFOVGXOAFA-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.91
Rot. Bonds5

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249737) has the molecular formula C28H32O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID177249737
Molecular FormulaC28H32O5S
Molecular Weight480.63 g/mol
Exact Mass480.20
IUPAC Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIInChI=1S/C28H32O5S/c1-27(2)12-18(29)24(19(30)13-27)26(25-20(31)14-28(3,4)15-21(25)32)23-11-10-22(34-23)16-6-8-17(33-5)9-7-16/h6-11,26,29,31H,12-15H2,1-5H3
InChIKeyWJJMKFOVGXOAFA-UHFFFAOYSA-N
XLogP6.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[5-(4-Methoxybenzoyl)-2-thienyl]acetic acid
CID 3509505
5-(4-methoxyphenyl)thiophene-2-carboxylic Acid
CID 2764130
7-{2-[3-(4-Methoxy-phenyl)-propyl]-thiophen-3-yl}-heptanoic acid
CID 15666582
7-[5-[3-(4-Methoxyphenyl)propyl]thiophen-2-yl]heptanoic acid
CID 15667417
(R)-3-(benzo[b]thiophen-2-yl)-5-(4-methoxyphenyl)cyclohex-2-enone
CID 42628091
4-(Carboxymethyl)-5-(4-methoxyphenyl)-2-thiophenecarboxylic acid
CID 745946
7-[5-[3-(4-Methoxyphenyl)propyl]thiophen-3-yl]heptanoic acid
CID 15666580
WRN inhibitor 6
CID 171038028
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 177249721
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-[4-(methoxymethyl)phenyl]thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 177249726
2-[[5-(3-Ethoxyphenyl)thiophen-2-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 177249754
1-[5-(4-Methoxyphenyl)-2-thienyl]-1-ethanone
CID 901596

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-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-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249737) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-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-(4-methoxyphenyl)thiophen-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-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WJJMKFOVGXOAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5S/c1-27(2)12-18(29)24(19(30)13-27)26(25-20(31)14-28(3,4)15-21(25)32)23-11-10-22(34-23)16-6-8-17(33-5)9-7-16/h6-11,26,29,31H,12-15H2,1-5H3.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 480.63 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxyphenyl)thiophen-2-yl]methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).