ChemSpider 2D Image | peniciketal A | C30H36O9

peniciketal A

  • Molecular FormulaC30H36O9
  • Average mass540.601 Da
  • Monoisotopic mass540.235962 Da
  • ChemSpider ID34485501

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

6-{[(1'S,2R,4S,6S,13'R,15'S)-4,9'-Dihydroxy-6,10',15'-trimethyl-3,4,5,6-tetrahydro-13'H-spiro[pyran-2,5'-[6,12,14]trioxatetracyclo[11.3.1.02,11.03,8]heptadeca[2,8,10]trien]-13'-yl]methyl}-2,4-dihy ;droxy-3-methylbenzaldehyde [ACD/IUPAC Name]
peniciketal A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 762.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 250.7±26.4 °C
Index of Refraction: 1.665
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2228.47
ACD/KOC (pH 5.5): 8659.80
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1612.41
ACD/KOC (pH 7.4): 6265.79
Polar Surface Area: 135 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 376.8±5.0 cm3

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