ChemSpider 2D Image | (3R,4S)-8-{[(2R,3S)-5,6-Dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl]oxy}-6-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-one | C23H26O7

(3R,4S)-8-{[(2R,3S)-5,6-Dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl]oxy}-6-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-one

  • Molecular FormulaC23H26O7
  • Average mass414.448 Da
  • Monoisotopic mass414.167847 Da
  • ChemSpider ID35516680

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4S)-8-{[(2R,3S)-5,6-Dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl]oxy}-6-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
(3R,4S)-8-{[(2R,3S)-5,6-Dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl]oxy}-6-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3R,4S)-8-{[(2R,3S)-5,6-Dihydroxy-2,3,4-triméthyl-2,3-dihydro-1-benzofuran-7-yl]oxy}-6-hydroxy-3,4,5-triméthyl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 8-[[(2R,3S)-2,3-dihydro-5,6-dihydroxy-2,3,4-trimethyl-7-benzofuranyl]oxy]-3,4-dihydro-6-hydroxy-3,4,5-trimethyl-, (3R,4S)- [ACD/Index Name]
Penicitol B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 196.4±23.6 °C
Index of Refraction: 1.598
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.36
ACD/KOC (pH 5.5): 3146.37
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 424.87
ACD/KOC (pH 7.4): 2469.34
Polar Surface Area: 105 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 322.3±3.0 cm3

Click to predict properties on the Chemicalize site


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