(1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane
Basic information
- CAS
784201-53-2- Standard SMILES
CC1=CCC=C1[C@@H]1[C@@H]2CC[C@@]1(C)OC2(C)C- InChIKey
DQXNTIGIDAIKGR-GZBFAFLISA-N- Molecular formula
- C15H22O
- Average molar mass
- 218.33 g/mol
Names & identifiers
- Preferred name
- (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane
- IUPAC
- (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane
- English name
- 2-Oxabicyclo[2.2.1]heptane,1,3,3-trimethyl-7-(5-methyl-1,4-cyclopentadien-1-yl)-,(1R,4S,7S)-rel-(9CI)
- Molecular formula
- C15H22O
- Molecular weight
- 218.34
Names & synonyms
SCHEMBL301056702-Oxabicyclo[2.2.1]heptane,1,3,3-trimethyl-7-(5-methyl-1,4-cyclopentadien-1-yl)-,(1R,4S,7S)-rel-(9CI)
Database identifiers
- CAS
784201-53-2- Nikkaji
- J2.091.696F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Boiling point
- 281.268 · 281.268±19.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.019 · 1.019±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
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Related reactions
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Compound notes
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