ChemSpider 2D Image | (1S,2S,4R,8S,9R,10R,13S,14R,15S)-8-(Acetoxymethyl)-6,15-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-3,7-dioxapentacyclo[11.3.1.0~2,9~.0~4,8~.0~10,14~]heptadec-1-yl benzoate | C29H34O10

(1S,2S,4R,8S,9R,10R,13S,14R,15S)-8-(Acetoxymethyl)-6,15-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-3,7-dioxapentacyclo[11.3.1.02,9.04,8.010,14]heptadec-1-yl benzoate

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID9061324

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,2S,4R,8S,9R,10R,13S,14R,15S)-8-(Acetoxymethyl)-6,15-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-3,7-dioxapentacyclo[11.3.1.02,9.04,8.010,14]heptadec-1-yl benzoate [ACD/IUPAC Name]
(1S,2S,4R,8S,9R,10R,13S,14R,15S)-8-(Acetoxymethyl)-6,15-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-3,7-dioxapentacyclo[11.3.1.02,9.04,8.010,14]heptadec-1-yl-benzoat [German] [ACD/IUPAC Name]
3,6-Methanoazuleno[5,4-b]furo[2,3-d]furan-1,2-dione, 10a-[(acetyloxy)methyl]-6-(benzoyloxy)dodecahydro-4,9-dihydroxy-3a,10c,11,11-tetramethyl-, (3S,3aR,4S,6S,6aS,7aR,10aS,10bR,10cR)- [ACD/Index Name]
Benzoate de (1S,2S,4R,8S,9R,10R,13S,14R,15S)-8-(acétoxyméthyl)-6,15-dihydroxy-10,14,17,17-tétraméthyl-11,12-dioxo-3,7-dioxapentacyclo[11.3.1.02,9.04,8.010,14]heptadéc-1-yle [French] [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: 669.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 217.7±25.0 °C
Index of Refraction: 1.615
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.98
ACD/KOC (pH 5.5): 588.59
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.98
ACD/KOC (pH 7.4): 588.59
Polar Surface Area: 146 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 382.4±5.0 cm3

Click to predict properties on the Chemicalize site


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