ChemSpider 2D Image | nigrasin A | C25H26O8

nigrasin A

  • Molecular FormulaC25H26O8
  • Average mass454.469 Da
  • Monoisotopic mass454.162781 Da
  • ChemSpider ID26346814

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,6aS,11bR)-3,5,6a,9-Tetrahydroxy-2,2-dimethyl-11b-(3-methyl-2-buten-1-yl)-3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
(3R,6aS,11bR)-3,5,6a,9-Tetrahydroxy-2,2-dimethyl-11b-(3-methyl-2-buten-1-yl)-3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
(3R,6aS,11bR)-3,5,6a,9-Tétrahydroxy-2,2-diméthyl-11b-(3-méthyl-2-butén-1-yl)-3,4,6a,11b-tétrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
2H,6H-Benzo[4,5]furo[2,3-e]benzo[1,2-b:5,4-b']dipyran-6-one, 3,4,6a,11b-tetrahydro-3,5,6a,9-tetrahydroxy-2,2-dimethyl-11b-(3-methyl-2-buten-1-yl)-, (3R,6aS,11bR)- [ACD/Index Name]
nigrasin A
(3R*,6aS,11bR)-3,5,6a,9-tetrahydroxy-2,2-dimethyl-11b-(3-methylbut-2-en-1-yl)-3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromen-6-one
  • Miscellaneous

    • Chemical Class:

      An extended flavonoid that is 3,4,6a,11b-tetrahydro-2<element>H</element>,6<element>H</element>-[1]benzofuro[3,2-<ital>b</ital>]pyrano[3,2-<ital>g</ital>]chromene substituted by hydroxy groups at posi tions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of <ital>Morus nigra</ital>. ChEBI CHEBI:68012
      An extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at posi; tions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68012
      An extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 5, 6a and 9, geminal methyl groups at positions 2, an o xo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. ChEBI CHEBI:68012

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

Density: 1.4±0.1 g/cm3
Boiling Point: 712.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 246.0±26.4 °C
Index of Refraction: 1.665
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1750.09
ACD/KOC (pH 5.5): 7233.06
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 520.24
ACD/KOC (pH 7.4): 2150.12
Polar Surface Area: 126 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 316.0±3.0 cm3

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