chempirical

Secoisolariciresinol

C20H26O6CAS 29388-59-8362.42 g/mol

Open in Covalent MOL file
OOHOHOHOHO
AlcoholEtherPhenol

Properties

Molecular formula
C20H26O6
Molar mass
362.42 g/mol
Exact mass
362.1729 Da
Melting point
113 °C
logP
2.12Crippen estimate
Polar surface area
99.4 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
9
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
29388-59-8
SMILES
COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey
PUETUDUXMCLALY-HOTGVXAUSA-N
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-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)-
  • 1,4-Butanediol, 2,3-divanillyl-, (-)-
  • 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, [R-(R*,R*)]-
  • (2R,3R)-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,4-butanediol
  • (-)-Secoisolariciresinol
  • Secoisolariciresinol, (-)-
  • Seco-Isolariciresinol
  • (8R,8′R)-(-)-Secoisolariciresinol
  • Secoisolarisiresinol
  • Knotolan

Work with Secoisolariciresinol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Vanillyl alcohol498-00-064 % similar Homovanillyl alcohol2380-78-161 % similar 4-Propylguaiacol2785-87-761 % similar 4-Ethylguaiacol2785-89-959 % similar Dihydroconiferyl alcohol2305-13-757 % similar Macelignan107534-93-057 % similar Arctigenin7770-78-755 % similar 3-Methoxytyramine554-52-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ponicidin52617-37-5

Elsewhere

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