ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-Triacetoxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.0~3,10~.0~4,7~]hexadec-12-en-2-yl benzoate | C33H40O11

(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-Triacetoxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl benzoate

  • Molecular FormulaC33H40O11
  • Average mass612.664 Da
  • Monoisotopic mass612.257080 Da
  • ChemSpider ID8569427

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-Triacetoxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-Triacetoxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl-benzoat [German] [ACD/IUPAC Name]
6,10-Methanocyclonona[3,4]benz[1,2-b]oxete-4a(1H)-carboxaldehyde, 5,8,11b-tris(acetyloxy)-11-(benzoyloxy)-2a,3,4,5,8,9,10,11,11a,11b-decahydro-10-hydroxy-4,7,12,12-tetramethyl-, (2aR,4S,4aS,5R,8S,10S, 11S,11aR,11bS)- [ACD/Index Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacétoxy-10-formyl-1-hydroxy-9,13,16,16-tétraméthyl-6-oxatétracyclo[10.3.1.03,10.04,7]hexadéc-12-én-2-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: 665.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 204.6±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 154.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1003.77
ACD/KOC (pH 5.5): 4899.69
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1003.76
ACD/KOC (pH 7.4): 4899.66
Polar Surface Area: 152 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 463.6±5.0 cm3

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