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109605-83-6 molecular structure
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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

ChemBase ID: 128420
Molecular Formular: C42H32O9
Molecular Mass: 680.69808
Monoisotopic Mass: 680.2046326
SMILES and InChIs

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
Canonical 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
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

Cite this record

CBID:128420 http://www.chembase.cn/molecule-128420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
Synonyms
Z-miyabenol C
E-cis-miyabenol C
Miyabenol C
CAS Number
109605-83-6
PubChem SID
162222727
PubChem CID
71308240
Wikipedia Title
Miyabenol_C

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

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 cm3 Polarizability 73.19789 Å3
Polar Surface Area 160.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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DETAILS

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