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Phloridzin dihydrate

CAT: 0024-sc-215708Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-215708Size:250 mg
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CAS Number
7061-54-3

Chemical Information

Phloridzin dihydrate
CAS Number7061-54-3
PubChem CID9912668
IUPAC Name1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;dihydrate
Molecular FormulaC21H28O12
Molecular Weight472.4
Topological Polar Surface Area179
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity581
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O.O.O
InChI
InChI=1S/C21H24O10.2H2O/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10;;/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2;2*1H2/t16-,18-,19+,20-,21-;;/m1../s1
InChIKey
XQWBNXSENPTIDY-YXMARJSJSA-N
Chemical Structure
2D Structure
2D structure of Phloridzin dihydrate
CAS: 7061-54-3
CID: 9912668
Formula: C21H28O12
MW: 472.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass472.15807632
Monoisotopic Mass472.15807632
Topological Polar Surface Area179 Ų
Heavy Atom Count33
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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