ChemSpider 2D Image | [(5R,5'S,6R,6'R,10aR,10a'R)-5,5'-Diacetoxy-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-4,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate | C38H38O16

[(5R,5'S,6R,6'R,10aR,10a'R)-5,5'-Diacetoxy-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-4,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate

  • Molecular FormulaC38H38O16
  • Average mass750.699 Da
  • Monoisotopic mass750.216003 Da
  • ChemSpider ID128925724

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(5R,5'S,6R,6'R,10aR,10a'R)-5,5'-Diacetoxy-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-4,4'-bixanthen-10a,10a'-diyl]dimethylen-diacetat [German] [ACD/IUPAC Name]
[(5R,5'S,6R,6'R,10aR,10a'R)-5,5'-Diacetoxy-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-4,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate [ACD/IUPAC Name]
[5,5'-Bi-1H-xanthene]-1,1'-dione, 4,4'-bis(acetyloxy)-4a,4'a-bis[(acetyloxy)methyl]-2,2',3,3',4,4',4a,4'a-octahydro-8,8',9,9'-tetrahydroxy-3,3'-dimethyl-, (3R,3'R,4R,4'S,4aR,4a'R)- [ACD/Index Name]
Diacétate de [(5R,5'S,6R,6'R,10aR,10a'R)-5,5'-diacétoxy-1,1',9,9'-tétrahydroxy-6,6'-diméthyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10aH,10a'H-4,4'-bixanthène-10a,10a'-diyl]diméthylène [French] [ACD/IUPAC Name]
359844-69-2 [RN]
Phomoxanthone A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 866.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.1±3.0 kJ/mol
Flash Point: 265.7±27.8 °C
Index of Refraction: 1.659
Molar Refractivity: 179.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 436.73
ACD/KOC (pH 5.5): 974.50
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 5.38
ACD/KOC (pH 7.4): 11.99
Polar Surface Area: 239 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 487.7±5.0 cm3

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