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Chemical structure of Bisabolangelone

GC35525

Bisabolangelone

Also known as (2Z,3R,3aR,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one

Bisabolangelone, a sesquiterpene derivative, is isolated from the roots of Osterici Radix

ChemicalCAS30557-81-4MW248.32FormulaC15H20O3
CAS number
30557-81-4
Molecular weight
248.32
Formula
C15H20O3
Solubility
DMSO ： 100 mg/mL (402·71 mM; Need ultrasonic)
InChIKey
GNWNPLBSEQDDQV-VRBKASCLSA-N
Catalogue number
GC35525
Brand
GLPBIO
Computed properties PubChem CID 10399769 · XLogP 1.8 · TPSA 46.5 Ų · H-bond donors 1
XLogP
1.8
TPSA
46.5 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
18

SMILES CC1=CC(=O)[C@@H]2[C@H](C1)O/C(=C\C=C(C)C)/[C@]2(C)O

Computed descriptors from PubChem (CID 10399769), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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