ChemSpider 2D Image | (1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11-Diacetoxy-13,16-dihydroxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.0~1,5~.0~6,8~]heptadec-4-yl benzoate | C31H42O10

(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11-Diacetoxy-13,16-dihydroxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadec-4-yl benzoate

  • Molecular FormulaC31H42O10
  • Average mass574.659 Da
  • Monoisotopic mass574.277771 Da
  • ChemSpider ID68026958

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11-Diacetoxy-13,16-dihydroxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadec-4-yl benzoate [ACD/IUPAC Name]
(1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11-Diacetoxy-13,16-dihydroxy-3,8,12,12,15-pentamethyl-7,17-dioxatetracyclo[12.2.1.01,5.06,8]heptadec-4-yl-benzoat [German] [ACD/IUPAC Name]
4a,7-Epoxy-4aH-cyclopenta[11,12]cyclododec[1,2-b]oxirene-2,5,8,10,12-pentol, tetradecahydro-3,6,9,9,12a-pentamethyl-, 10,12-diacetate 2-benzoate, (1aR,1bR,2S,3S,4aR,5S,6S,7R,8R,10R,12R,12aR)- [ACD/Index Name]
Benzoate de (1R,3S,4S,5R,6R,8R,9R,11R,13R,14R,15S,16S)-9,11-diacétoxy-13,16-dihydroxy-3,8,12,12,15-pentaméthyl-7,17-dioxatétracyclo[12.2.1.01,5.06,8]heptadéc-4-yle [French] [ACD/IUPAC Name]
100288-17-3 [RN]
5,6:12,15-Diepoxy-3,7,9,11,14-jatrophanepentol 3-benzoate 7,9-diacetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 207.3±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.16
ACD/KOC (pH 5.5): 2389.86
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.16
ACD/KOC (pH 7.4): 2389.86
Polar Surface Area: 141 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 444.1±5.0 cm3

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