ChemSpider 2D Image | (1R,3R,4R,5R,7S,8S,9R,10Z,12S,13S,14S)-3,6,6,10,14-Pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0~1,12~.0~5,7~]hexadec-10-ene-4,8,9,13-tetrayl tetraacetate | C28H38O10

(1R,3R,4R,5R,7S,8S,9R,10Z,12S,13S,14S)-3,6,6,10,14-Pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-ene-4,8,9,13-tetrayl tetraacetate

  • Molecular FormulaC28H38O10
  • Average mass534.595 Da
  • Monoisotopic mass534.246521 Da
  • ChemSpider ID4945285
  • 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,10Z,12S,13S,14S)-3,6,6,10,14-Pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4,8,9,13-tetrayl-tetraacetat [German] [ACD/IUPAC Name]
(1R,3R,4R,5R,7S,8S,9R,10Z,12S,13S,14S)-3,6,6,10,14-Pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-ene-4,8,9,13-tetrayl tetraacetate [ACD/IUPAC Name]
4a,7a-Epoxy-5H-cyclopenta[a]cyclopropa[f]cycloundecen-4(1H)-one, 2,7,10,11-tetrakis(acetyloxy)-1a,2,3,6,7,10,11,11a-octahydro-1,1,3,6,9-pentamethyl-, (1aR,2R,3R,4aR,6S,7S,7aS,8Z,10R,11S,11aS)- [ACD/Index Name]
Tetraacétate de (1R,3R,4R,5R,7S,8S,9R,10Z,12S,13S,14S)-3,6,6,10,14-pentaméthyl-2-oxo-16-oxatétracyclo[10.3.1.01,12.05,7]hexadéc-10-ène-4,8,9,13-tétrayle [French] [ACD/IUPAC Name]
4a,7a-Epoxy-5H-cyclopenta(a)cyclopropa(f)cycloundecen-4(1H)-one, 2,7,10,11-tetrakis(acetyloxy)-1a,2,3,6,7,10,11,11a-octahydro-1,1,3,6,9-pentamethyl-, (1aR-(1aR*,2R*,3R*,4aR*,6S*,7S*,7aS*,8E,10R*,11S*,11aS*))-
51906-02-6 [RN]
Ingol-3,7,8,12-tetraacetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 590.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 248.0±30.2 °C
Index of Refraction: 1.535
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.02
ACD/KOC (pH 5.5): 3009.34
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 508.02
ACD/KOC (pH 7.4): 3009.34
Polar Surface Area: 135 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 425.2±5.0 cm3

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