CAS 118-34-3|Siringin|Sinapyl alcohol 4-<i>O</i>-glucoside|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol|Methoxyconiferine|(2R,3S,4S,5R,6S)...

General Information

Structure

Molecular Formula

C₁₇H₂₄O₉

Molecular Mass

372.36706

Exact Mass

372.14203235

Charge

InChI

InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1

InChIKey

QJVXKWHHAMZTBY-GAGVYUBLSA-N

Canonic Smiles

OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

Isomeric Smiles

O(c1c(OC)cc(/C=C/CO)cc1OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO

Calculated Properties

JChem

Acid pKa

12.199723

H Acceptors

H Donor

LogD (pH = 5.5)

-1.0711644

LogD (pH = 7.4)

-1.071171

Log P

-1.0711643

Molar Refractivity

90.2442

Polarizability

35.68462

Polar Surface Area

138.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

SiringinSinapyl alcohol 4-O-glucosideMethoxyconiferineSyringosideIlexanthin ALilacinEleutheroside BMagnoleninSyringinLigustrinEleutheroside B(E)-4-[-3-Hydroxy-1-propenyl]-2,6-dimethoxyphenyl-β-D-glucopyranosideSyringinSyringin

IUPAC name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

IUPAC Traditional name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol syringin

Names and Identifiers

Registration numbers

Chemspider ID

Wikipedia Title

PubChem CID

CAS Number