ChemSpider 2D Image | (1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-Diacetoxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0~1,12~.0~5,7~]hexadec-10-en-9-yl benzoate | C32H40O10

(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-Diacetoxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl benzoate

  • Molecular FormulaC32H40O10
  • Average mass584.654 Da
  • Monoisotopic mass584.262146 Da
  • ChemSpider ID34249196

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-Diacetoxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl benzoate [ACD/IUPAC Name]
(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-Diacetoxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl-benzoat [German] [ACD/IUPAC Name]
4a,7a-Epoxy-5H-cyclopenta[a]cyclopropa[f]cycloundecen-4(1H)-one, 2,7-bis(acetyloxy)-10-(benzoyloxy)-1a,2,3,6,7,10,11,11a-octahydro-9-(hydroxymethyl)-11-methoxy-1,1,3,6-tetramethyl-, (1aR,2R,3R,4aR,6S, 7S,7aS,8E,10R,11R,11aS)- [ACD/Index Name]
Benzoate de (1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacétoxy-10-(hydroxyméthyl)-8-méthoxy-3,6,6,14-tétraméthyl-2-oxo-16-oxatétracyclo[10.3.1.01,12.05,7]hexadéc-10-én-9-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 211.6±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 149.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3684.11
ACD/KOC (pH 5.5): 12427.24
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3684.11
ACD/KOC (pH 7.4): 12427.24
Polar Surface Area: 138 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 451.7±5.0 cm3

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