ChemSpider 2D Image | (2aR,4S,4aR,7aS,9S,10aS,11S,11bS)-4,11b-Diacetoxy-7a,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-8-methyl-7-oxo-3,4,7,7a,9,10,10a,11,11a,11b-decahydro-1H,2aH-cyclopenta[2,3]oxeto[3',2':5,6]naphtho[1,8a-c]f uran-11-yl benzoate | C31H36O12

(2aR,4S,4aR,7aS,9S,10aS,11S,11bS)-4,11b-Diacetoxy-7a,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-8-methyl-7-oxo-3,4,7,7a,9,10,10a,11,11a,11b-decahydro-1H,2aH-cyclopenta[2,3]oxeto[3',2':5,6]naphtho[1,8a-c]f uran-11-yl benzoate

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID23328141

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2aR,4S,4aR,7aS,9S,10aS,11S,11bS)-4,11b-Diacetoxy-7a,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-8-methyl-7-oxo-3,4,7,7a,9,10,10a,11,11a,11b-decahydro-1H,2aH-cyclopenta[2,3]oxeto[3',2':5,6]naphtho[1,8a-c]f uran-11-yl benzoate [ACD/IUPAC Name]
(2aR,4S,4aR,7aS,9S,10aS,11S,11bS)-4,11b-Diacetoxy-7a,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-8-methyl-7-oxo-3,4,7,7a,9,10,10a,11,11a,11b-decahydro-1H,2aH-cyclopenta[2,3]oxeto[3',2':5,6]naphtho[1,8a-c]f uran-11-yl-benzoat [German] [ACD/IUPAC Name]
1H,5H,7H-Cyclopent[2,3]oxeto[3',2':5,6]naphtho[1,8a-c]furan-7-one, 4,11b-bis(acetyloxy)-11-(benzoyloxy)-2a,3,4,7a,9,10,10a,11,11a,11b-decahydro-7a,9-dihydroxy-10a-(1-hydroxy-1-methylethyl)-8-methyl-, (2aR,4S,4aR,7aS,9S,10aS,11S,11bS)- [ACD/Index Name]
Benzoate de (2aR,4S,4aR,7aS,9S,10aS,11S,11bS)-4,11b-diacétoxy-7a,9-dihydroxy-10a-(2-hydroxy-2-propanyl)-8-méthyl-7-oxo-3,4,7,7a,9,10,10a,11,11a,11b-décahydro-1H,2aH-cyclopenta[2,3]oxéto[3',2':5,6]naph to[1,8a-c]furan-11-yle [French] [ACD/IUPAC Name]
(2aR,4S,4aR,7aS,9S,10aS,11S,11bS)-4,11b-bis(acetyloxy)-7a,9-dihydroxy-10a-(2-hydroxypropan-2-yl)-8-methyl-7-oxo-3,4,7,7a,9,10,10a,11,11a,11b-decahydro-1H,2aH-cyclopenta[2,3]oxeto[3',2':5,6]naphtho[1,8a-c]furan-11-yl benzoate
1H,5H,7H-cyclopent[2,3]oxeto[3',2':5,6]naphtho[1,8a-c]furan-7-one, 4,11b-bis(acetyloxy)-11-(benzoyloxy)-2a,3,4,7a,9,10,10a,11,11a,11b-decahydro-7a,9-dihydroxy-10a-(1-hydroxy-1-methylethyl)-8-methyl-, (2aR,4S,4aR,7aS,9S,10aS,11S,11bS)-
Tasumatrol V

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

Density: 1.5±0.1 g/cm3
Boiling Point: 747.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 240.1±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 145.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.38
ACD/KOC (pH 5.5): 508.57
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.37
ACD/KOC (pH 7.4): 508.47
Polar Surface Area: 175 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 410.1±5.0 cm3

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