Basic information
- CAS
41744-44-9- Standard SMILES
C#C/C=C\C[C@@H]1O/C(=C(/Br)CC)[C@@H](O)/C=C\C[C@@H]1Cl- InChIKey
XYUJUEHWMGNBRZ-ZFIPWSRGSA-N- Molecular formula
- C15H18BrClO2
- Average molar mass
- 345.66 g/mol
Names & identifiers
- Preferred name
- (2S,3S,5Z,7S,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocin-7-ol
- IUPAC
- (2S,3S,5Z,7S,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocin-7-ol
- English name
- (3S)-2-[(E)-1-Bromopropylidene]-7α-chloro-3,6,7,8-tetrahydro-8α-[(Z)-2-penten-4-ynyl]-2H-oxocin-3-ol
- Molecular formula
- C15H18BrClO2
- Molecular weight
- 345.66
Names & synonyms
Chondriol(3S)-2-[(E)-1-Bromopropylidene]-7α-chloro-3,6,7,8-tetrahydro-8α-[(Z)-2-penten-4-ynyl]-2H-oxocin-3-ol
Database identifiers
- CAS
41744-44-9- Nikkaji
- J16.593J
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Boiling point
- 434.195 · 434.195±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.371 · 1.371±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.634 · 13.634±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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