CAS 490-54-0|6-<i>O</i>-β-D-Glucopyranosyl-3',4',6,7-tetrahydroxyaurone|Maritimetin-6-<i>O</i>-glucoside|(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydrox...

General Information

Structure

Molecular Formula

C₂₁H₂₀O₁₁

Molecular Mass

448.3769

Exact Mass

448.10056146

Charge

InChI

InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1

InChIKey

SYRURBPRFQUYQS-RHEJLWEFSA-N

Canonic Smiles

OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O

Isomeric Smiles

c1cc(c(cc1/C=C\1/C(=O)c2c(O1)c(c(cc2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

8.173867

H Acceptors

H Donor

LogD (pH = 5.5)

-0.28096718

LogD (pH = 7.4)

-0.3488307

Log P

-0.28005508

Molar Refractivity

107.1143

Polarizability

41.512188

Polar Surface Area

186.37

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

6-O-β-D-Glucopyranosyl-3',4',6,7-tetrahydroxyauroneMaritimetin-6-O-glucoside3',4',6,7-Tetrahydroxy-6-O-glucosylauroneMaritimein

IUPAC name

(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one

IUPAC Traditional name

maritimein

Names and Identifiers

Registration numbers

Wikipedia Title

CAS Number

PubChem CID

PubChem SID