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75365-01-4 molecular structure
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(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

ChemBase ID: 177726
Molecular Formular: C20H26O6
Molecular Mass: 362.41684
Monoisotopic Mass: 362.17293855
SMILES and InChIs

SMILES:
c1c(C[C@@H]([C@H](Cc2ccc(c(c2)OC)O)CO)CO)cc(c(c1)O)OC
Canonical SMILES:
OC[C@H]([C@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O
InChI:
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1
InChIKey:
PUETUDUXMCLALY-HZPDHXFCSA-N

Cite this record

CBID:177726 http://www.chembase.cn/molecule-177726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
IUPAC Traditional name
(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
Synonyms
(2R,3R)-rel-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol
(R*,R*)-(±)-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol
(R*,R*)-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol
rac Secoisolariciresinol
CAS Number
75365-01-4
PubChem SID
164233636
PubChem CID
6336781

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S239500 external link Add to cart
PubChem 6336781 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 6336781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.963199  H Acceptors
H Donor LogD (pH = 5.5) 2.3328462 
LogD (pH = 7.4) 2.331682  Log P 2.3328612 
Molar Refractivity 99.287 cm3 Polarizability 38.320282 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S239500 external link
A lignan (phenylpropanoid) with significant estrogenic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lei, B. et al.: Mol. Cell. Endocrinol., 193, 81 (2003)
  • • Fokialakis, N. et al.: Planta Medica, 69, 566 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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