ChemSpider 2D Image | 2-[(3S,4R,5S,6S,7E,9E,11E)-4,6-Dimethoxy-3,5,11-trimethyl-7,9,11-tridecatrien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one | C30H42O7

2-[(3S,4R,5S,6S,7E,9E,11E)-4,6-Dimethoxy-3,5,11-trimethyl-7,9,11-tridecatrien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one

  • Molecular FormulaC30H42O7
  • Average mass514.650 Da
  • Monoisotopic mass514.293030 Da
  • ChemSpider ID61712092
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-[(3S,4R,5S,6S,7E,9E,11E)-4,6-Dimethoxy-3,5,11-trimethyl-7,9,11-tridecatrien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-[(3S,4R,5S,6S,7E,9E,11E)-4,6-Dimethoxy-3,5,11-trimethyl-7,9,11-tridecatrien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one [ACD/IUPAC Name]
2-[(3S,4R,5S,6S,7E,9E,11E)-4,6-Diméthoxy-3,5,11-triméthyl-7,9,11-tridécatrién-1-yl]-8-hydroxy-5,7-diméthoxy-3-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[(3S,4R,5S,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyl-7,9,11-tridecatrien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl- [ACD/Index Name]
SMA
stigmatellin a

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

Density: 1.1±0.1 g/cm3
Boiling Point: 635.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 198.1±25.0 °C
Index of Refraction: 1.528
Molar Refractivity: 146.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3226.62
ACD/KOC (pH 5.5): 11299.84
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3064.12
ACD/KOC (pH 7.4): 10730.76
Polar Surface Area: 83 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 476.1±3.0 cm3

Click to predict properties on the Chemicalize site






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