Phlorizin dihydrate

C₂₁H₂₈O₁₂CAS 7061-54-3472.44 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Ketone Phenol

Properties

Molecular formula: C₂₁H₂₈O₁₂
Molar mass: 472.44 g/mol
Exact mass: 472.1581 Da
logP: -1.85Crippen estimate
Polar surface area: 240.1 Å²
H-bond donors / acceptors: 7 / 10
Rotatable bonds: 7
Stereocentres: S, R, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7061-54-3

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

InChIKey

XQWBNXSENPTIDY-YXMARJSJSA-N

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

Weigh it out

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Names and synonyms

1 names

Phloridzin dihydrate

Work with Phlorizin dihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phlorizin60-81-1Anhydrous

Similar compounds

Trilobatin4192-90-975 % similar Naringin dihydrochalcone18916-17-160 % similar Emodin 8-O-β-D-glucopyranoside23313-21-554 % similar Emodin 1-O-beta-D-glucoside38840-23-254 % similar Phloretin60-82-252 % similar Neohesperidin dihydrochalcone20702-77-651 % similar Naringin10236-47-249 % similar Hesperetin 7-glucoside31712-49-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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