isochromophilone IV
Basic information
- CAS
167173-90-2- Standard SMILES
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1- InChIKey
MMOJJYPBNVVCGY-CTQGMABPSA-N- Molecular formula
- C21H27ClO5
- Average molar mass
- 394.9 g/mol
- Monoisotopic mass
- 394.1547017
Overview
Isochromophilone IV is a member of cyclohexenones.
Names & identifiers
- Preferred name
- isochromophilone IV
- IUPAC
- [(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
- English name
- isochromophilone IV
- Molecular formula
- C21H27ClO5
- Molecular weight
- 394.88908
Names & synonyms
Isochromophilone IV167173-90-2[(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate((7R,8R,8aR)-5-chloro-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl) acetateRefChem:9236526H-2-Benzopyran-6-one, 5-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7-hydroxy-7-methylorb2279372SCHEMBL29737282CHEBI:202589AKOS040735608NCGC00380255-01T125631
Show more names
Aids092943Aids-092943
NCGC00380255-01_C21H27ClO5_6H-2-Benzopyran-6-one, 8-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl-, (7R,8R,8aR)-
Database identifiers
- CAS
167173-90-2
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 746
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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