4-[[3-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Basic information
- CAS
64855-00-1- Standard SMILES
COc1cc(CC2C(=O)OCC2Cc2cc(OC)c(O)c(C(CO)C(O)c3ccc(O)c(OC)c3)c2)ccc1O- InChIKey
BWOAMGHNXHLWMX-UHFFFAOYSA-N- Molecular formula
- C30H34O10
- Average molar mass
- 554.6 g/mol
- Monoisotopic mass
- 554.21519728
Overview
Lappaol C has been reported in Arctium lappa, Arctium, and Cousinia with data available.
Names & identifiers
- Preferred name
- 4-[[3-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
- IUPAC
- 4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
- English name
- 2(3H)-Furanone,dihydro-4-[[4-hydroxy-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R)-
- Molecular formula
- C30H34O10
- Molecular weight
- 554.58496
Names & synonyms
NSC287068MSK182197FS-8191Lappaol C2(3H)-Furanone,dihydro-4-[[4-hydroxy-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R)-
Database identifiers
- CAS
64855-00-1- PubChem CID
- 323896
- DTXSID
DTXSID30314662- Nikkaji
- J1.525.917E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 796
Physicochemical properties
- form
- Solid
- color
- White to off-white
- FDA UNII
- 9 R9RZN471Y · 9R9RZN471Y
Chemistry & industry
Applications
UsesLappaol C is a sesquilignan, which can be isolated from seeds of Arctium lappa L. (Asteraceae)[1].
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Related reactions
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Compound notes
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