2-[(2,3,6,7-Tetramethylbicyclo[4.4.0]dec-7-en-2-yl)methyl]benzene-1,4-diol
Basic information
- CAS
55303-98-5- Standard SMILES
CC1=CCCC2C1(C)CCC(C)C2(C)Cc1cc(O)ccc1O- InChIKey
JSPUCPNQXKTYRO-UHFFFAOYSA-N- Molecular formula
- C21H30O2
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.2245802
Names & identifiers
- Preferred name
- 2-[(2,3,6,7-Tetramethylbicyclo[4.4.0]dec-7-en-2-yl)methyl]benzene-1,4-diol
- IUPAC
- 2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]benzene-1,4-diol
- English name
- avarol
- Molecular formula
- C21H30O2
- Molecular weight
- 314.46
Names & synonyms
NSC3069512-[(2,3,6,7-tetramethylbicyclo[4.4.0]dec-7-en-2-yl)methyl]benzene-1,4-diol2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]benzene-1,4-diolCHEMBL1984731SCHEMBL21397196AKOS024365747NCI60_002622ST509989062-[(1,2,4A,5-TETRAMETHYL-1,2,3,4,4A,7,8,8A-OCTAHYDRO-1-NAPHTHALENYL)METHYL]-1,4-BENZENEDIOLavarolNSC 306951Avarol, leukotriene B4 inhibitor
Show more names
2-[[(1R)-1,2,3,4,4a,7,8,8aα-Octahydro-1,2β,4aβ,5-tetramethylnaphthalen-1-yl]methyl]-1,4-benzenediol2-(((1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl)benzene-1,4-diol1,4-Benzenediol, 2-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]-
Database identifiers
- CAS
55303-98-5- PubChem CID
- 328503
- ChEMBL
CHEMBL1984731- EC Number
- 143-758-9
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 470
Physicochemical properties
- Melting point
- 149 · 149-150℃ (chloroform )
- form
- Brown solid.
- FDA UNII
- 416 VN2B · KZX416VN2B
Chemistry & industry
Applications
UsesAvarol is a cytostatic agent which has potent antileukemic activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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