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

C21H25BrO4S — CID 2832800

IUPAC2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1
InChIInChI=1S/C21H25BrO4S/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/h5-6,17,19,25H,7-10H2,1-4H3
InChIKeyHEANFNVQNLVDJH-UHFFFAOYSA-N
MW453.40 g/mol
LogP5.37
Rot. Bonds3

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

2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2832800) has the molecular formula C21H25BrO4S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2832800
Molecular FormulaC21H25BrO4S
Molecular Weight453.40 g/mol
Exact Mass452.07
IUPAC Name2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1
InChIInChI=1S/C21H25BrO4S/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/h5-6,17,19,25H,7-10H2,1-4H3
InChIKeyHEANFNVQNLVDJH-UHFFFAOYSA-N
XLogP5.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2832800) is 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is HEANFNVQNLVDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO4S/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/h5-6,17,19,25H,7-10H2,1-4H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 453.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2832800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).