Basic information
- CAS
114-42-1- Standard SMILES
CCCC(=O)C1=C(O)C(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O- InChIKey
HNAIAJNEQWTLNE-UHFFFAOYSA-N- Molecular formula
- C24H30O8
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.19406791
Overview
flavaspidic acid BB has been reported in Dryopteris aitoniana with data available.
Names & identifiers
- Preferred name
- 2-Butanoyl-4-((3-Butanoyl-2,4,6-Trihydroxy-5-Methylphenyl)Methyl)-3,5-Dihydroxy-6,6-Dimethylcyclohexa-2,4-Dien-1-One
- IUPAC
- 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
- English name
- flavaspidic acid
- Molecular formula
- C24H30O8
- Molecular weight
- 446.493
Names & synonyms
2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one2-Butanoyl-4-((3-Butanoyl-2,4,6-Trihydroxy-5-Methylphenyl)Methyl)-3,5-Dihydroxy-6,6-Dimethylcyclohexa-2,4-Dien-1-OneRefChem:1062535Flavaspidic acidToxifrenFlavaspidic acid BB114-42-1Glavaspidic acidFlavaspidsaeureNSC 115497NSC-1154977HFR949XW9
Show more names
Polystichocitrin3,5-Dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,5-cyclohexadien-1-one3,5-Dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,5-cyclohexadiene-1-one
NSC115497Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-Flavaspidsaeure [German]2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-BRN 2068481UNII-7HFR949XW92,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-4-08-00-03748 (Beilstein Handbook Reference)
Database identifiers
- CAS
114-42-1- PubChem CID
- 8237
- DTXSID
DTXSID90878659- ChEMBL
CHEMBL291819- UNII
- 7HFR949XW9
- Nikkaji
- J5.136E
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 837
Physicochemical properties
- Melting point
- 92 °C · 92°C
- Boiling point
- 475.85 °C · 475.85°C (rough estimate)
- Density
- 1.1947 · 1.1947 (rough estimate)
- refractive index
- 1.448 · 1.4480 (estimate)
- FDA UNII
- 7 HFR949XW9 · 7HFR949XW9
Chemistry & industry
Suppliers15 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
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成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
湖北摆渡化学有限公司027-59106051 13627137652 · [email protected]
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天门恒昌化工有限公司027-59322316 15172518801 · [email protected]
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湖北实顺生物科技有限公司027-59223025 15107168801 · [email protected]
Related reactions
0 records
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Compound notes
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