Xanthahumol(CAS No. 6754-58-1)

Xanthahumol C21H22O5 (cas 6754-58-1) Molecular Structure

6754-58-1 Structure

Identification and Related Records

【Name】
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 Registry number】
6754-58-1
【Synonyms】
2-Propen-1-one,1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-,(2E)- (9CI)
2-Propen-1-one,1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-,(E)-
Xanthohumol
Xanthahumol
【Molecular Formula】
C21H22O5 (Products with the same molecular formula)
【Molecular Weight】
354.39638
【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+
【InChIKey】
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
【MOL File】
6754-58-1.mol

Chemical and Physical 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
【Computed Properties】
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

Safety and Handling

【Hazard Codes】
N: Dangerous for the environment;
【Risk Statements】
R50/53
【Safety Statements 】
60-61
【Transport】
UN 3077 9

Supplier Location

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