chrysanthemin

chrysanthemin

CAS: 7084-24-4

Formula: C21H21ClO11

SMILES: [Cl-].OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

IUPAC: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium chloride

InChI: InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18-,19+,21+;/m0./s1

Composition: C (52.02%), H (4.37%), Cl (7.31%), O (36.30%)

Molar Mass: 484.84

Atom Count: 54

Heavy Atom Count: 33

Properties

Properties

Common Names	chrysanthemin; cyanidin 3-glucoside chloride
Aromatic Ring Count	3
Asymmetric Atom Count	5
Exact Mass	484.0772392
Formal Charge	0
FSP3	0.29
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	8
InChIKey	YTMNONATNXDQJF-UBNZBFALSA-N
Lipinski's Rule of Five
Molar Refractivity	116.26
Topological Polar Surface Area	193.44
Polarizability	44.01
Ring Count	4
Rotatable Bond Count	4

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99.5%	<7 Days	7084-24-4		$51.43-$273.02$51.43$87.89$129.03$273.02