ChemSpider 2D Image | (+)-sesamin dicatechol | C18H18O6

(+)-sesamin dicatechol

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID24674520

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(+)-sesamin dicatechol
1,2-Benzenediol, 4,4'-[(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis- [ACD/Index Name]
4,4'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyldi(1,2-benzenediol) [ACD/IUPAC Name]
4,4'-(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyldi(1,2-benzoldiol) [German] [ACD/IUPAC Name]
4,4'-(1S,3aR,4S,6aR)-Tétrahydro-1H,3H-furo[3,4-c]furane-1,4-diyldi(1,2-benzènediol) [French] [ACD/IUPAC Name]
3,3�?Bisdemethylpinoresinol
340167-81-9 [RN]
4-[(1S,3aR,4S,6aR)-4-(3,4-dihydroxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]benzene-1,2-diol
4-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol
569673-51-4 [RN]
  • Miscellaneous

    • Chemical Class:

      A furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate a nd also produced from sesamin by an enzyme (SesA) found in <ital>Sinomonas</ital> species. no. 22 growing on sesamin. ChEBI CHEBI:136543
      A furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate a nd also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:136543, CHEBI:136543

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 608.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 115.38
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.21
ACD/KOC (pH 7.4): 112.59
Polar Surface Area: 99 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 227.1±3.0 cm3

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