ChemSpider 2D Image | (1S,3R,4S,5S,7R,8S,9S,10Z,12R,13R,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0~1,12~.0~5,7~]hexadec-10-en-9-yl benzoate | C33H40O10

(1S,3R,4S,5S,7R,8S,9S,10Z,12R,13R,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl benzoate

  • Molecular FormulaC33H40O10
  • Average mass596.665 Da
  • Monoisotopic mass596.262146 Da
  • ChemSpider ID4945442

  • 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

(1S,3R,4S,5S,7R,8S,9S,10Z,12R,13R,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl benzoate [ACD/IUPAC Name]
(1S,3R,4S,5S,7R,8S,9S,10Z,12R,13R,14R)-4,8,13-Triacetoxy-3,6,6,10,14-pentamethyl-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, 2,7,11-tris(acetyloxy)-10-(benzoyloxy)-1a,2,3,6,7,10,11,11a-octahydro-1,1,3,6,9-pentamethyl-, (1aS,2S,3R,4aS,6R,7R,7aR,8Z,10S,11S,11aR) - [ACD/Index Name]
Benzoate de (1S,3R,4S,5S,7R,8S,9S,10Z,12R,13R,14R)-4,8,13-triacétoxy-3,6,6,10,14-pentaméthyl-2-oxo-16-oxatétracyclo[10.3.1.01,12.05,7]hexadéc-10-én-9-yle [French] [ACD/IUPAC Name]
[(1S,3R,4S,5S,7R,8S,9S,10Z,12R,13R,14R)-4,8,13-Triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
135467-87-7 [RN]
4a,7a-Epoxy-5H-cyclopenta(a)cyclopropa(f)cyclodecen-4(1H)-one, 2,7,11-tris(acetyloxy)-10-(benzoyloxy)-1a,2,3,6,7,10,11,11a-octahydro-1,1,3,6,9-pentamethyl-, (1aS-(1aR*,2R*,3S*,4aR*,6S*,7S*,7aS*,8E,10R*,11R*,11aS*))-
7-Benzoyl-ingol-3,8,12-acetate
7-Benzoylingol-3,8,12-triacetate
7-Boat

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

Density: 1.3±0.1 g/cm3
Boiling Point: 657.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 272.3±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 152.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12799.65
ACD/KOC (pH 5.5): 30305.44
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12799.65
ACD/KOC (pH 7.4): 30305.44
Polar Surface Area: 135 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 467.3±5.0 cm3

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