Basic information
- CAS
67506-11-0- Standard SMILES
CC1(C)CC(=CC2CCC3(C)C(Br)CCC(C)(O)C23)CCC1Br- InChIKey
IPTFWOYTNXBMID-UHFFFAOYSA-N- Molecular formula
- C20H32Br2O
- Average molar mass
- 448.3 g/mol
Names & identifiers
- Preferred name
- 7-bromo-3-[(4-bromo-3,3-dimethylcyclohexylidene)methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
- IUPAC
- 7-bromo-3-[(4-bromo-3,3-dimethylcyclohexylidene)methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
- English name
- (3S,3aβ)-7α-Bromo-3β-[[(E,S)-4-bromo-3,3-dimethylcyclohexylidene]methyl]octahydro-4,7aα-dimethyl-1H-inden-4α-ol
- Molecular formula
- C20H32Br2O
- Molecular weight
- 448.28
Names & synonyms
Irieol(3S,3aβ)-7α-Bromo-3β-[[(E,S)-4-bromo-3,3-dimethylcyclohexylidene]methyl]octahydro-4,7aα-dimethyl-1H-inden-4α-ol1H-Inden-4-ol, 7-bromo-3-[(4-bromo-3,3-dimethylcyclohexylidene)methyl]octahydro-4,7a-dimethyl-, [3S-[3α[E(R*)],3aα,4β,7β,7aβ]]- (9CI)
Database identifiers
- CAS
67506-11-0
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Boiling point
- 459.268 · 459.268±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.411 · 1.411±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.558 · 14.558±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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