ChemSpider 2D Image | (3S,3'S)-5',9,10'-Trihydroxy-7,7'-dimethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-8,8'-bibenzo[g]isochromene-1,1',5,6',9',10-hexone | C30H22O13

(3S,3'S)-5',9,10'-Trihydroxy-7,7'-dimethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-8,8'-bibenzo[g]isochromene-1,1',5,6',9',10-hexone

  • Molecular FormulaC30H22O13
  • Average mass590.488 Da
  • Monoisotopic mass590.106018 Da
  • ChemSpider ID58922917

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,3'S)-5',9,10'-Trihydroxy-7,7'-dimethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-8,8'-bibenzo[g]isochromen-1,1',5,6',9',10-hexon [German] [ACD/IUPAC Name]
(3S,3'S)-5',9,10'-Trihydroxy-7,7'-dimethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-8,8'-bibenzo[g]isochromene-1,1',5,6',9',10-hexone [ACD/IUPAC Name]
(3S,3'S)-5',9,10'-Trihydroxy-7,7'-diméthoxy-3,3'-diméthyl-3,3',4,4'-tétrahydro-1H,1'H-8,8'-bibenzo[g]isochromène-1,1',5,6',9',10-hexone [French] [ACD/IUPAC Name]
[8,8'-Bi-1H-naphtho[2,3-c]pyran]-1,1',5,6',9',10-hexone, 3,3',4,4'-tetrahydro-5',9,10'-trihydroxy-7,7'-dimethoxy-3,3'-dimethyl-, (3S,3'S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1069.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.1±3.0 kJ/mol
Flash Point: 355.3±27.8 °C
Index of Refraction: 1.724
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 27.00
ACD/KOC (pH 5.5): 112.98
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 95.1±5.0 dyne/cm
Molar Volume: 347.2±5.0 cm3

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