chempirical

(±)-Fargesin

C21H22O6CAS 31008-19-2370.40 g/mol

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AcetalEther

Properties

Molecular formula
C21H22O6
Molar mass
370.40 g/mol
Exact mass
370.1416 Da
Melting point
139 °C
logP
3.51Crippen estimate
Polar surface area
55.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
4
Stereocentres
R, R, R, Sin SMILES atom order

Identifiers

CAS number
31008-19-2
SMILES
COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)cc1OC
InChIKey
AWOGQCSIVCQXBT-ACUJWENYNA-N
InChI
InChI=1/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/s2

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

Names and synonyms

7 names
  • 1,3-Benzodioxole, 5-[(1R,3aS,4S,6aS)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, rel-
  • 1,3-Benzodioxole, 5-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1α,3aα,4β,6aα)-(±)-
  • 1H,3H-Furo[3,4-c]furan, 1α-(3,4-dimethoxyphenyl)-3aβ,4,6,6aβ-tetrahydro-4β-[(3,4-methylenedioxy)phenyl]-
  • 1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.
  • Rel-5-[(1R,3aS,4S,6aS)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole
  • Fargesin
  • 1,3-Benzodioxole, 5-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1α,3aα,4β,6aα)-

Work with (±)-Fargesin

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

(+)-Eudesmin29106-36-382 % similar (-)-Eudesmin526-06-782 % similar Asarinin133-05-179 % similar Sesamin607-80-779 % similar Sesamolin526-07-861 % similar (+)-Yangambin13060-14-556 % similar 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol78919-28-552 % similar Phillyrin487-41-252 % similar

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

Same formula

β,β-Dimethylacrylshikonin24502-79-2 Dihydrocurcumin76474-56-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook