CAS 84325-23-5|4-Methylumbelliferyl β-D-lactopyranoside|7-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-me...

General Information

Structure

Molecular Formula

C₂₂H₂₈O₁₃

Molecular Mass

500.44992

Exact Mass

500.15299096

Charge

InChI

InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15+,16+,17-,18-,19-,20-,21-,22+/m1/s1

InChIKey

PRTGXBPFDYMIJH-KSFLKEQHSA-N

Canonic Smiles

OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

Isomeric Smiles

Cc1cc(=O)oc2c1ccc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

11.934122

H Acceptors

H Donor

LogD (pH = 5.5)

-2.259715

LogD (pH = 7.4)

-2.2597275

Log P

-2.2597148

Molar Refractivity

112.3692

Polarizability

45.663193

Polar Surface Area

204.83

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-Methylumbelliferyl β-D-lactopyranoside4-Methylumbelliferyl β-D-lactoside

IUPAC Traditional name

7-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methylchromen-2-one

IUPAC name

7-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

Beilstein Number

MDL Number

PubChem CID