Found 3 results

Search term: FMYCKOLKWHMLJO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (5aS,5bR,11aS,11bR,13R,13aS)-13-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one | C25H38O3

(5aS,5bR,11aS,11bR,13R,13aS)-13-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one

  • Molecular FormulaC25H38O3
  • Average mass386.567 Da
  • Monoisotopic mass386.282104 Da
  • ChemSpider ID28286847

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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(5aS,5bR,11aS,11bR,13R,13aS)-13-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(5aS,5bR,11aS,11bR,13R,13aS)-13-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one [ACD/IUPAC Name]
(5aS,5bR,11aS,11bR,13R,13aS)-13-Hydroxy-5b,8,8,11a,13a-pentaméthyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadécahydrochryséno[1,2-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-1(3H)-one, 4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-13-hydroxy-5b,8,8,11a,13a-pentamethyl-, (5aS,5bR,11aS,11bR,13R,13aS)- [ACD/Index Name]
(+)-scalarolide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 203.4±19.5 °C
Index of Refraction: 1.559
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27295.37
ACD/KOC (pH 5.5): 52111.98
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27295.37
ACD/KOC (pH 7.4): 52111.98
Polar Surface Area: 47 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 342.0±5.0 cm3

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