ChemSpider 2D Image | Chaetochromin B | C30H26O10

Chaetochromin B

  • Molecular FormulaC30H26O10
  • Average mass546.521 Da
  • Monoisotopic mass546.152588 Da
  • ChemSpider ID24672344

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,2'S,3R,3'R)-5,5',6,6',8,8'-Hexahydroxy-2,2',3,3'-tetramethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromen-4,4'-dion [German] [ACD/IUPAC Name]
(2R,2'S,3R,3'R)-5,5',6,6',8,8'-Hexahydroxy-2,2',3,3'-tetramethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione [ACD/IUPAC Name]
(2R,2'S,3R,3'R)-5,5',6,6',8,8'-Hexahydroxy-2,2',3,3'-tétraméthyl-2,2',3,3'-tétrahydro-4H,4'H-9,9'-bibenzo[g]chromène-4,4'-dione [French] [ACD/IUPAC Name]
[9,9'-Bi-2H-naphtho[2,3-b]pyran]-4,4'(3H,3'H)-dione, 5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-, (2R,2'S,3R,3'R)- [ACD/Index Name]
Chaetochromin B
109008-25-5 [RN]
  • Miscellaneous

    • Chemical Class:

      A biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substitut; ed by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2<apostroph; e/>S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68719
      A biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R ,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. ChEBI CHEBI:68719
      A biaryl that is 2,2<apostrophe/>,3,3<apostrophe/>-tetrahydro-4<element>H</element>,4<apostrophe/><element>H</element>-9,9<apostrophe/>-bibenzo[<ital>g</ital>]chromene-4,4<apostrophe/>-dione substitut ed by hydroxy groups at positions 5, 5<apostrophe/>, 6, 6<apostrophe/>, 8 and 8<apostrophe/> and methyl groups at positions 2, 2<apostrophe/>, 3 and 3<apostrophe/> (the 2<stereo>R</stereo>,2<apostroph e/><stereo>S</stereo>,3<stereo>R</stereo>,3<apostrophe/><stereo>R</stereo> stereoisomer). It has been isolated from <ital>Chaetomium gracile</ital>. ChEBI CHEBI:68719

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

Density: 1.5±0.1 g/cm3
Boiling Point: 863.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.7±3.0 kJ/mol
Flash Point: 289.1±27.8 °C
Index of Refraction: 1.729
Molar Refractivity: 144.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 4.97
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 362.2±3.0 cm3

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