ChemSpider 2D Image | Methylophiopogonanone A | C19H18O6

Methylophiopogonanone A

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID24534133
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3-(1,3-Benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one
(3R)-3-(1,3-Benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(3R)-3-(1,3-Benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(3R)-3-(1,3-Benzodioxol-5-ylméthyl)-5,7-dihydroxy-6,8-diméthyl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (3R)- [ACD/Index Name]
74805-92-8 [RN]
Methylophiopogonanone A
(3R)-3-[(2H-1,3-Benzodioxol-5-yl)methyl]-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 580.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 212.9±23.6 °C
Index of Refraction: 1.654
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 977.55
ACD/KOC (pH 5.5): 4802.86
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 762.09
ACD/KOC (pH 7.4): 3744.27
Polar Surface Area: 85 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 242.7±3.0 cm3

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