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Home> Hot Product Listed X   > Xanthahumol

Xanthahumol

Iupac Name:(E)-1-[2,
4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)
prop-2-en-1-one
CAS No.:6754-58-1
Molecular Weight:354.39638
Molecular Formula:C21H22O5 (Products with the same molecular formula)
MOL File:6754-58-1.mol
Names and Identifiers
Synonyms

2-Propen-1-one,1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-,(2E)- (9CI)XanthohumolXanthahumol2-Propen-1-one,1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-,(E)-

Inchi
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
InChkey
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Canonical Smiles
CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C
Isomers Smiles
CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O)C
Properties
Appearance
Orange powder
Density
1.244 g/cm3
Melting Point
157-159℃
Boiling Point
576.5 °C at 760 mmHg
Refractive Index
1.641
Flash Point
203.4 °C
Water
Soluble in DMSO (25mg/ml) or methanol (10mg/ml).
Solubilities
Soluble in DMSO (25mg/ml) or methanol (10mg/ml).
Storage temp
2-8°C
Safety and Handling
Hazard Codes
N: Dangerous for the environment;
Risk Statements
R50/53
Safety Statements
60-61
Transport
UN 3077 9
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 6754-58-1 EC: Xanthahumol ·ECHA C&L Inventory for CAS: CAS: 6754-58-1 EC: Xanthahumol
Computational chemical data

Molecular Weight:354.39638 [g/mol]
Molecular Formula:C21H22O5
XLogP3-AA:5.1
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:6
Tautomer Count:57
Exact Mass:354.146724
MonoIsotopic Mass:354.146724
Topological Polar Surface Area:87
Heavy Atom Count:26
Formal Charge:0
Complexity:515
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:3
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:94

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