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Chemical structure of β,β-Dimethylacrylalkannin

GC37981

β,β-Dimethylacrylalkannin

Also known as [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate

β,β-Dimethylacrylalkannin (Arnebin 1) is a napthoquinone isolated from Arnebia nobilis Reichb

ChemicalCAS34539-65-6MW370.4FormulaC21H22O6
CAS number
34539-65-6
Molecular weight
370.4
Formula
C21H22O6
Solubility
DMSO ： 23·75 mg/mL (64·12 mM; Need ultrasonic)
InChIKey
BATBOVZTQBLKIL-KRWDZBQOSA-N
Catalogue number
GC37981
Brand
GLPBIO
Computed properties PubChem CID 442720 · XLogP 5 · TPSA 101 Ų · H-bond donors 2
XLogP
5
TPSA
101 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
27

SMILES CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

Computed descriptors from PubChem (CID 442720), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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