ChemSpider 2D Image | (1R,2a'R,4'S,4a'S,5'R,8'S,8a'R,8b'S)-8b'-Acetoxy-5'-formyl-4',5'-dihydroxy-2,2,4,4a'-tetramethyl-5-oxo-2a',3',4',4a',5',8',8a',8b'-octahydro-1'H-spiro[cyclohex-3-ene-1,7'-oxeto[3,2-f]isochromen]-8'-yl benzoate | C29H34O10

(1R,2a'R,4'S,4a'S,5'R,8'S,8a'R,8b'S)-8b'-Acetoxy-5'-formyl-4',5'-dihydroxy-2,2,4,4a'-tetramethyl-5-oxo-2a',3',4',4a',5',8',8a',8b'-octahydro-1'H-spiro[cyclohex-3-ene-1,7'-oxeto[3,2-f]isochromen]-8'-yl benzoate

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID8590401

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2a'R,4'S,4a'S,5'R,8'S,8a'R,8b'S)-8b'-Acetoxy-5'-formyl-4',5'-dihydroxy-2,2,4,4a'-tetramethyl-5-oxo-2a',3',4',4a',5',8',8a',8b'-octahydro-1'H-spiro[cyclohex-3-ene-1,7'-oxeto[3,2-f]isochromen]-8'-yl benzoate [ACD/IUPAC Name]
Spiro[cyclohex-3-ene-1,7'-[1H,7H]oxeto[3,2-f][2]benzopyran]-5'-carboxaldehyde, 8'b-(acetyloxy)-8'-(benzoyloxy)-2'a,3',4',4'a,5',8',8'a,8'b-octahydro-4',5'-dihydroxy-2,2,4,4'a-tetramethyl-5-oxo-, (1R,2 a'R,4'S,4a'S,5'R,8'S,8a'R,8b'S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 697.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 227.1±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.61
ACD/KOC (pH 5.5): 1704.51
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.90
ACD/KOC (pH 7.4): 1699.20
Polar Surface Area: 146 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 393.3±5.0 cm3

Click to predict properties on the Chemicalize site


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