Home > Compound List > Compound details
419568-67-5 molecular structure
click picture or here to close

(2R,3S,4R,5S)-2-[(E)-2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol

ChemBase ID: 179471
Molecular Formular: C15H20O5
Molecular Mass: 280.3163
Monoisotopic Mass: 280.13107374
SMILES and InChIs

SMILES:
c1(c(c(ccc1)OC)CO)/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)C)O)O
Canonical SMILES:
OCc1c(/C=C/[C@H]2O[C@H]([C@@H]([C@@H]2O)O)C)cccc1OC
InChI:
InChI=1S/C15H20O5/c1-9-14(17)15(18)13(20-9)7-6-10-4-3-5-12(19-2)11(10)8-16/h3-7,9,13-18H,8H2,1-2H3/b7-6+/t9-,13+,14-,15+/m0/s1
InChIKey:
JGUADRHIBCXAFH-XAUFSTHISA-N

Cite this record

CBID:179471 http://www.chembase.cn/molecule-179471.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5S)-2-[(E)-2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol
IUPAC Traditional name
(2R,3S,4R,5S)-2-[(E)-2-[2-(hydroxymethyl)-3-methoxyphenyl]ethenyl]-5-methyloxolane-3,4-diol
Synonyms
(6E)-2,5-Anhydro-1,6,7-trideoxy-7-[2-(hydroxymethyl)-3-methoxyphenyl]-D-allo-Hept-6-enitol
Varitriol
(+)-Varitriol
CAS Number
419568-67-5
PubChem SID
164235381
PubChem CID
636888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V099010 external link Add to cart
PubChem 636888 external link
Data Source Data ID Price
TRC
V099010 external link Add to cart Please log in.
Data Source Data ID
PubChem 636888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.80449  H Acceptors
H Donor LogD (pH = 5.5) 0.57806444 
LogD (pH = 7.4) 0.5780628  Log P 0.57806444 
Molar Refractivity 75.2678 cm3 Polarizability 29.249023 Å3
Polar Surface Area 79.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V099010 external link
An antitumor natural product.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Malmstrom, J., et al.: J. Nat. Prod., 65, 364 (2002)
  • • Nagarapu, L., et al.: Bioorg. Med. Chem. Lett., 18, 2351 (2002)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle