ChemSpider 2D Image | Phomoxanthone B | C38H38O16

Phomoxanthone B

  • Molecular FormulaC38H38O16
  • Average mass750.699 Da
  • Monoisotopic mass750.216003 Da
  • ChemSpider ID10213923
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-Bis(acetoxymethyl)-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,4'-bixanthen-5,5'-diyl-diacetat [German] [ACD/IUPAC Name]
(5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-Bis(acetoxymethyl)-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,4'-bixanthene-5,5'-diyl diacetate [ACD/IUPAC Name]
[5,7'-Bi-3H-xanthene]-9,9'(2H,2'H)-dione, 4,4'-bis(acetyloxy)-4a,4'a-bis[(acetyloxy)methyl]-4,4',4a,4'a-tetrahydro-1,1',8,8'-tetrahydroxy-3,3'-dimethyl-, (3R,3'R,4R,4'R,4aR,4a'R)- [ACD/Index Name]
Diacétate de (5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis(acétoxyméthyl)-1,1',8,8'-tétrahydroxy-6,6'-diméthyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,4'-bixanthène-5,5'-diyle [French] [ACD/IUPAC Name]
Phomoxanthone B
(5R*,5'R*,6R*,6'R*,10aR*,10a'R*)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,4'-bixanthene-5,5'-diyl diacetate
(5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,4'-bixanthene-5,5'-diyl diacetate
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66750
rel-[(5R,5'R,6R,6'R,10aR,10a'R)-5,5'-diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-2,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 873.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 268.2±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: 6.51
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 400.40
ACD/KOC (pH 5.5): 895.50
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
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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