Filixic acid pbb
Basic information
- CAS
49582-09-4- Standard SMILES
CCCC(=O)C1=C(O)C(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(=O)CC)=C3O)c(O)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O- InChIKey
FQQZLMBKBGEPRC-UHFFFAOYSA-N- Molecular formula
- C35H42O12
- Average molar mass
- 654.7 g/mol
- Monoisotopic mass
- 654.26762677
Names & identifiers
- Preferred name
- Filixic acid pbb
- IUPAC
- 4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
- English name
- 2-[[3-[[2,4-Dihydroxy-3,3-dimethyl-6-oxo-5-(1-oxobutyl)-1,4-cyclohexadien-1-yl]methyl]-2,4,6-trihydroxy-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(1-oxopropyl)-2,5-cyclohexadien-1-one
- Molecular formula
- C35H42O12
- Molecular weight
- 654.7
Names & synonyms
Filixic acid pbbUNII-NCC470205TNCC470205T49582-09-42,5-Cyclohexadien-1-one, 2-((3-((2,4-dihydroxy-3,3-dimethyl-6-oxo-5-(1-oxobutyl)-1,4-cyclohexadien-1-yl)methyl)-2,4,6-trihydroxy-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(1-oxopropyl)-Q272847902-[[3-[[2,4-Dihydroxy-3,3-dimethyl-6-oxo-5-(1-oxobutyl)-1,4-cyclohexadien-1-yl]methyl]-2,4,6-trihydroxy-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(1-oxopropyl)-2,5-cyclohexadien-1-one2,5-Cyclohexadien-1-one, 2-[[3-[[2,4-dihydroxy-3,3-dimethyl-6-oxo-5-(1-oxobutyl)-1,4-cyclohexadien-1-yl]methyl]-2,4,6-trihydroxy-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(1-oxopropyl)-
Database identifiers
- CAS
49582-09-4- PubChem CID
- 20055091
- UNII
- NCC470205T
- Nikkaji
- J167.403J
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,490
Physicochemical properties
- Melting point
- 184 · 184-186°
- FDA UNII
- 470205 T · NCC470205T
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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