ChemSpider 2D Image | (5aS,6R,6aR,10aR,11R,11aR)-6,6a,10a-Trihydroxy-3,5a,8,8,11-pentamethyl-6,6a,10,10a,11,11a-hexahydro-1H,5aH-benzo[g]pyrano[4,3-b]chromene-1,7,9,12(8H)-tetrone | C21H24O9

(5aS,6R,6aR,10aR,11R,11aR)-6,6a,10a-Trihydroxy-3,5a,8,8,11-pentamethyl-6,6a,10,10a,11,11a-hexahydro-1H,5aH-benzo[g]pyrano[4,3-b]chromene-1,7,9,12(8H)-tetrone

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID40256626
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5aS,6R,6aR,10aR,11R,11aR)-6,6a,10a-Trihydroxy-3,5a,8,8,11-pentamethyl-6,6a,10,10a,11,11a-hexahydro-1H,5aH-benzo[g]pyrano[4,3-b]chromen-1,7,9,12(8H)-tetron [German] [ACD/IUPAC Name]
(5aS,6R,6aR,10aR,11R,11aR)-6,6a,10a-Trihydroxy-3,5a,8,8,11-pentamethyl-6,6a,10,10a,11,11a-hexahydro-1H,5aH-benzo[g]pyrano[4,3-b]chromene-1,7,9,12(8H)-tetrone [ACD/IUPAC Name]
(5aS,6R,6aR,10aR,11R,11aR)-6,6a,10a-Trihydroxy-3,5a,8,8,11-pentaméthyl-6,6a,10,10a,11,11a-hexahydro-1H,5aH-benzo[g]pyrano[4,3-b]chromène-1,7,9,12(8H)-tétrone [French] [ACD/IUPAC Name]
1H,8H-Naphtho[2,3-b]pyrano[3,4-e]pyran-1,7,9,12(5aH)-tetrone, 6,6a,10,10a,11,11a-hexahydro-6,6a,10a-trihydroxy-3,5a,8,8,11-pentamethyl-, (5aS,6R,6aR,10aR,11R,11aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 607.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 212.6±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.21
ACD/KOC (pH 5.5): 196.29
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.21
ACD/KOC (pH 7.4): 196.24
Polar Surface Area: 147 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 279.9±5.0 cm3

Click to predict properties on the Chemicalize site






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