HESPERIDIN METHYLCHALCONE|3-(3-hydroxy-4-methoxyphenyl)-1-{2-hydroxy-6-methoxy-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}prop-2-en-1-one|3-(3-hydro...

General Information

Structure

Molecular Formula

C₂₉H₃₆O₁₅

Molecular Mass

624.58714

Exact Mass

624.20542045

Charge

InChI

InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3

InChIKey

FDHNLHLOJLLXDH-UHFFFAOYSA-N

Canonic Smiles

COc1cc(OC2OC(COC3OC(C)C(C(C3O)O)O)C(C(C2O)O)O)cc(c1C(=O)/C=C/c1ccc(c(c1)O)OC)O

Isomeric Smiles

COc1ccc(/C=C/C(=O)c2c(O)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc2OC)cc1O

Calculated Properties

JChem

Acid pKa

8.129467

H Acceptors

H Donor

LogD (pH = 5.5)

0.32128292

LogD (pH = 7.4)

0.24843974

Log P

0.32229304

Molar Refractivity

148.7601

Polarizability

59.020145

Polar Surface Area

234.29

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

HESPERIDIN METHYLCHALCONE

IUPAC name

3-(3-hydroxy-4-methoxyphenyl)-1-{2-hydroxy-6-methoxy-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}prop-2-en-1-one

IUPAC Traditional name

3-(3-hydroxy-4-methoxyphenyl)-1-{2-hydroxy-6-methoxy-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}prop-2-en-1-one

Names and Identifiers

Registration numbers

PubChem SID

162106412

PubChem CID

5917946

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information