2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one

C18H21BrO2 — CID 23561380

IUPAC2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCc1cc(Br)cc(C)c1C1=C(O)C2CCCC(C)C2C1=O
InChIInChI=1S/C18H21BrO2/c1-9-5-4-6-13-15(9)18(21)16(17(13)20)14-10(2)7-12(19)8-11(14)3/h7-9,13,15,20H,4-6H2,1-3H3
InChIKeyZAHFXYSOHMRABM-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.97
Rot. Bonds1

About 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one

2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one (PubChem CID 23561380) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
PubChem CID23561380
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCc1cc(Br)cc(C)c1C1=C(O)C2CCCC(C)C2C1=O
InChIInChI=1S/C18H21BrO2/c1-9-5-4-6-13-15(9)18(21)16(17(13)20)14-10(2)7-12(19)8-11(14)3/h7-9,13,15,20H,4-6H2,1-3H3
InChIKeyZAHFXYSOHMRABM-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one (CID 23561380) is 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one is Cc1cc(Br)cc(C)c1C1=C(O)C2CCCC(C)C2C1=O.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The InChIKey is ZAHFXYSOHMRABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-9-5-4-6-13-15(9)18(21)16(17(13)20)14-10(2)7-12(19)8-11(14)3/h7-9,13,15,20H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one has a molecular weight of 349.27 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-7-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 23561380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).