Sesamin

C20H18O6CAS 607-80-7354.36 g/mol

Open in Covalent MOL file
OOOOOO
AcetalEther

Properties

Molecular formula
C20H18O6
Molar mass
354.36 g/mol
Exact mass
354.1103 Da
Melting point
124 °C
logP
3.22Crippen estimate
Polar surface area
55.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
2
Stereocentres
S, R, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
607-80-7
SMILES
c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey
PEYUIKBAABKQKQ-AFHBHXEDSA-N
InChI
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • 1,3-Benzodioxole, 5,5′-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, (1S,3aR,4S,6aR)-
  • 1,3-Benzodioxole, 5,5′-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, [1S-(1α,3aα,4α,6aα)]-
  • 1H,3H-Furo[3,4-c]furan, tetrahydro-1,4-bis[3,4-(methylenedioxy)phenyl]-, (1S,3aR,4S,6aR)-
  • 1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.
  • (1S,3aR,4S,6aR)-5,5′-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[1,3-benzodioxole]
  • Fagarol
  • Sesamin, (+)-
  • (+)-Sesamin
  • d-Sesamin
  • Tetrahydro-1,4-bis[3,4-(methylenedioxy)phenyl]-1H,3H-furo[3,4-c]furan
  • Sezamin
  • NSC 36403
  • Zengxiaomin
  • δ-Sesamin
  • Sesavita

Work with Sesamin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Asarinin133-05-1Diastereomer Asarinin133-04-0Diastereomer

Similar compounds

(±)-Fargesin31008-19-279 % similar Sesamolin526-07-873 % similar (+)-Eudesmin29106-36-362 % similar (-)-Eudesmin526-06-762 % similar Sylvatesmin487-39-851 % similar (+)-Yangambin13060-14-546 % similar 3′,4′-Methylenedioxymandelic acid27738-46-144 % similar 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol78919-28-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetyl-trans-resveratrol42206-94-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia