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31858-65-8 molecular structure
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(4E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

ChemBase ID: 166522
Molecular Formular: C16H18O6
Molecular Mass: 306.31052
Monoisotopic Mass: 306.1103383
SMILES and InChIs

SMILES:
c1(c(c(c(c2c1COC2=O)O)C/C=C(/CCC(=O)O)\C)O)C
Canonical SMILES:
OC(=O)CC/C(=C/Cc1c(O)c(C)c2c(c1O)C(=O)OC2)/C
InChI:
InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+
InChIKey:
MHSRNZSBNXFMLF-FPYGCLRLSA-N

Cite this record

CBID:166522 http://www.chembase.cn/molecule-166522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
IUPAC Traditional name
(4E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Synonyms
(4E)-6-(1,3-Dihydro-4,6-dihydroxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid
Demethylmycophenolic Acid
Nor-O-methyl Mycophenolic Acid
O-Desmethyl Mycophenolic Acid
CAS Number
31858-65-8
PubChem SID
162260655
PubChem CID
25879063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292078 external link Add to cart
PubChem 25879063 external link
Data Source Data ID Price
TRC
D292078 external link Add to cart Please log in.
Data Source Data ID
PubChem 25879063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5402563  LogD (pH = 7.4) 0.03288682 
Log P 3.3817034  Molar Refractivity 80.7511 cm3
Polarizability 30.226276 Å3 Polar Surface Area 104.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.6562018 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Pale Beige Solid expand Show data source
Melting Point
137-140°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D292078 external link
A metabolite of Mycophenolic acid (phase 1 metabolite).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nowak, I., et al.: Ther. Drug Monit., 19, 358 (1997)
  • • Bullingham, R., et al.: Clin. Pharmacokinet., 34, 429 (1997)
  • • Van Gelder, T., et al.: Ther. Drug Monit., 23, 119 (1997)
  • • Wen, X., et al.: Drug Metab. Dispos., 30, 631 (1997)
  • • Shipkova, M., et al.: Ther
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PATENTS

PATENTS

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INTERNET

INTERNET

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