ChemSpider 2D Image | (1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9-Acetoxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0~1,12~.0~5,7~]hexadec-10-ene-4,8-diyl (2E,2'E)bis(2-methyl-2-butenoate) | C32H44O9

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9-Acetoxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-ene-4,8-diyl (2E,2'E)bis(2-methyl-2-butenoate)

  • Molecular FormulaC32H44O9
  • Average mass572.686 Da
  • Monoisotopic mass572.298523 Da
  • ChemSpider ID23327369

  • 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,8S,9R,10E,12S,13S,14S)-9-Acetoxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4,8-diyl-(2E,2'E)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9-Acetoxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-ene-4,8-diyl (2E,2'E)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
(2E,2'E)Bis(2-méthyl-2-buténoate) de (1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9-acétoxy-13-hydroxy-3,6,6,10,14-pentaméthyl-2-oxo-16-oxatétracyclo[10.3.1.01,12.05,7]hexadéc-10-ène-4,8-diyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1aR,2R,3R,4aR,6S,7S,7aS,8E,10R,11S,11aS)-10-(acetyloxy)-1,1a,2,3,4,6,7,10,11,11a-decahydro-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-4a,7a-epoxy-5H-cyclopenta[a]cyclopropa[f]c ycloundecene-2,11-diyl ester, (2E,2'E)- [ACD/Index Name]
(1aR,2R,3R,4aR,6S,7S,7aS,8E,10R,11S,11aS)-10-(acetyloxy)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,2,3,4,6,7,10,11,11a-decahydro-5H-4a,7a-epoxycyclopenta[a]cyclopropa[f][11]annulene-2,11-diyl (2E,2'E)bis(2-methylbut-2-enoate)
2-butenoic acid, 2-methyl-, (1aR,2R,3R,4aR,6S,7S,7aS,8E,10R,11S,11aS)-10-(acetyloxy)-1,1a,2,3,4,6,7,10,11,11a-decahydro-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-4a,7a-epoxy-5H-cyclopenta[a]cyclopropa[f]cycloundecene-2,11-diyl ester, (2E,2'E)-
Ingol-7,8,12-acetate,ditiglate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±6.0 kJ/mol
Flash Point: 201.4±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 149.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20504.92
ACD/KOC (pH 5.5): 42463.33
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20504.92
ACD/KOC (pH 7.4): 42463.33
Polar Surface Area: 129 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 470.3±5.0 cm3

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