CAS 109605-83-6|Z-miyabenol C|5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran...

General Information

Structure

Molecular Formula

C₄₂H₃₂O₉

Molecular Mass

680.69808

Exact Mass

680.2046326

Charge

InChI

InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-38(25)39(41(50-36)24-7-13-30(45)14-8-24)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-5-11-29(44)12-6-23/h1-21,37,39-41,43-49H/t37-,39+,40+,41-/m1/s1

InChIKey

OBOUYBKGROJMIK-IWMSRDFMSA-N

Canonic Smiles

Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C\c1ccc(cc1)O)cc(c2)O

Isomeric Smiles

Oc1ccc(cc1)/C=C\c1cc(O)cc2O[C@H](c3ccc(O)cc3)[C@@H](c3cc4c(O[C@@H](c5ccc(O)cc5)[C@@H]4c4cc(O)cc(O)c4)c(O)c3)c12

Calculated Properties

JChem

Acid pKa

8.670155

H Acceptors

H Donor

LogD (pH = 5.5)

8.518307

LogD (pH = 7.4)

8.495541

Log P

8.518598

Molar Refractivity

192.6235

Polarizability

73.19789

Polar Surface Area

160.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Z-miyabenol CMiyabenol CE-cis-miyabenol C

IUPAC name

5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

IUPAC Traditional name

5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Names and Identifiers

Registration numbers

CAS Number

Wikipedia Title

PubChem SID

PubChem CID

Registration numbers

Properties