ChemSpider 2D Image | (1S,2S,4R,8S,9R,10S,12R)-12-Acetoxy-8-(acetoxymethyl)-10,14,17,17-tetramethyl-6,11,15-trioxo-3,7-dioxatetracyclo[11.3.1.0~2,9~.0~4,8~]heptadec-13-en-1-yl benzoate | C31H34O11

(1S,2S,4R,8S,9R,10S,12R)-12-Acetoxy-8-(acetoxymethyl)-10,14,17,17-tetramethyl-6,11,15-trioxo-3,7-dioxatetracyclo[11.3.1.02,9.04,8]heptadec-13-en-1-yl benzoate

  • Molecular FormulaC31H34O11
  • Average mass582.595 Da
  • Monoisotopic mass582.210083 Da
  • ChemSpider ID9203461

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,4R,8S,9R,10S,12R)-12-Acetoxy-8-(acetoxymethyl)-10,14,17,17-tetramethyl-6,11,15-trioxo-3,7-dioxatetracyclo[11.3.1.02,9.04,8]heptadec-13-en-1-yl benzoate [ACD/IUPAC Name]
(1S,2S,4R,8S,9R,10S,12R)-12-Acetoxy-8-(acetoxymethyl)-10,14,17,17-tetramethyl-6,11,15-trioxo-3,7-dioxatetracyclo[11.3.1.02,9.04,8]heptadec-13-en-1-yl-benzoat [German] [ACD/IUPAC Name]
5,9-Methanocyclodeca[b]furo[2,3-d]furan-2,7,11(3H,6H,10H)-trione, 10-(acetyloxy)-12b-[(acetyloxy)methyl]-5-(benzoyloxy)-3a,4a,5,12,12a,12b-hexahydro-8,12,13,13-tetramethyl-, (3aR,4aS,5S,10R,12S,12aR,1 2bS)- [ACD/Index Name]
Benzoate de (1S,2S,4R,8S,9R,10S,12R)-12-acétoxy-8-(acétoxyméthyl)-10,14,17,17-tétraméthyl-6,11,15-trioxo-3,7-dioxatétracyclo[11.3.1.02,9.04,8]heptadéc-13-én-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 298.7±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.10
ACD/KOC (pH 5.5): 2361.64
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.10
ACD/KOC (pH 7.4): 2361.64
Polar Surface Area: 149 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 429.9±5.0 cm3

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