ChemSpider 2D Image | [(3'S,4'S,4aR,5'R,5aR,7S,11aR,12S,12aS)-3',4',12-Trihydroxy-2,2,10,10-tetramethyloctahydro-3'H-spiro[1,3-dioxino[4',5':5,6]pyrano[3,2-d][1,3,6]trioxocine-7,2'-furan]-5'-yl]methyl (2E)-3-(4-acetoxy-3-m ethoxyphenyl)acrylate | C30H40O15

[(3'S,4'S,4aR,5'R,5aR,7S,11aR,12S,12aS)-3',4',12-Trihydroxy-2,2,10,10-tetramethyloctahydro-3'H-spiro[1,3-dioxino[4',5':5,6]pyrano[3,2-d][1,3,6]trioxocine-7,2'-furan]-5'-yl]methyl (2E)-3-(4-acetoxy-3-m ethoxyphenyl)acrylate

  • Molecular FormulaC30H40O15
  • Average mass640.630 Da
  • Monoisotopic mass640.236694 Da
  • ChemSpider ID28661708

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(3'S,4'S,4aR,5'R,5aR,7S,11aR,12S,12aS)-3',4',12-Trihydroxy-2,2,10,10-tetramethyloctahydro-3'H-spiro[1,3-dioxino[4',5':5,6]pyrano[3,2-d][1,3,6]trioxocine-7,2'-furan]-5'-yl]methyl (2E)-3-(4-acetoxy-3-m ethoxyphenyl)acrylate [ACD/IUPAC 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: 804.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 256.6±27.8 °C
Index of Refraction: 1.590
Molar Refractivity: 151.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1732.89
ACD/KOC (pH 5.5): 7242.85
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1732.88
ACD/KOC (pH 7.4): 7242.79
Polar Surface Area: 187 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 449.3±5.0 cm3

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