CAS 20702-77-6|1-(4-((2-O-[6-Deoxy-α-L-mannopyranosyl]-β-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-[3-hydroxy-4-methoxyphenyl]-1-propanone|1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,...

General Information

Structure

Molecular Formula

C₂₈H₃₆O₁₅

Molecular Mass

612.57644

Exact Mass

612.20542045

Charge

InChI

InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3

InChIKey

ITVGXXMINPYUHD-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

Isomeric Smiles

COc1c(O)cc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1

Calculated Properties

JChem

Acid pKa

9.56446

H Acceptors

H Donor

LogD (pH = 5.5)

0.74583834

LogD (pH = 7.4)

0.74292827

Log P

0.7458755

Molar Refractivity

143.1845

Polarizability

57.317883

Polar Surface Area

245.29

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(4-((2-O-[6-Deoxy-α-L-mannopyranosyl]-β-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-[3-hydroxy-4-methoxyphenyl]-1-propanoneNEOHESPERIDIN DIHYDROCHALCONE1-(4-((4,5-dihydroxy-6-(hydroxymethyl)-3-((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

IUPAC Traditional name

1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

IUPAC name

1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties