ChemSpider 2D Image | (4aR,8R,14S,14aS)-4a,7-Dihydroxy-6-isobutyryl-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-4,4a,14,14a-tetrahydro-1H,8H-chromeno[2,3-a]xanthene-1,3,9,11(2H,10H,12H)-tetrone | C38H50O9

(4aR,8R,14S,14aS)-4a,7-Dihydroxy-6-isobutyryl-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-4,4a,14,14a-tetrahydro-1H,8H-chromeno[2,3-a]xanthene-1,3,9,11(2H,10H,12H)-tetrone

  • Molecular FormulaC38H50O9
  • Average mass650.798 Da
  • Monoisotopic mass650.345459 Da
  • ChemSpider ID9874968

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,8R,14S,14aS)-4a,7-Dihydroxy-6-isobutyryl-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-4,4a,14,14a-tetrahydro-1H,8H-chromeno[2,3-a]xanthen-1,3,9,11(2H,10H,12H)-tetron [German] [ACD/IUPAC Name]
(4aR,8R,14S,14aS)-4a,7-Dihydroxy-6-isobutyryl-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-4,4a,14,14a-tetrahydro-1H,8H-chromeno[2,3-a]xanthene-1,3,9,11(2H,10H,12H)-tetrone [ACD/IUPAC Name]
(4aR,8R,14S,14aS)-4a,7-Dihydroxy-6-isobutyryl-8,14-diisopropyl-2,2,4,4,10,10,12,12-octaméthyl-4,4a,14,14a-tétrahydro-1H,8H-chroméno[2,3-a]xanthène-1,3,9,11(2H,10H,12H)-tétrone [French] [ACD/IUPAC Name]
1H,8H-[1]Benzopyrano[2,3-a]xanthene-1,3,9,11(2H,10H,12H)-tetrone, 4,4a,14,14a-tetrahydro-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-bis(1-methylethyl)-6-(2-methyl-1-oxopropyl)-, (4aR,8R,14S,14 aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 698.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 207.1±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 173.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 211412.17
ACD/KOC (pH 5.5): 219659.34
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 26518.80
ACD/KOC (pH 7.4): 27553.30
Polar Surface Area: 144 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 521.2±5.0 cm3

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