ChemSpider 2D Image | (1R,3S,9S,11S)-7-Benzoyl-11-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-hydroxy-4,4,10,10-tetramethyl-5-oxatricyclo[7.3.1.0~1,6~]tridec-6-ene-8,13-dione | C33H42O5

(1R,3S,9S,11S)-7-Benzoyl-11-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-hydroxy-4,4,10,10-tetramethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID34236755

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3S,9S,11S)-7-Benzoyl-11-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-hydroxy-4,4,10,10-tetramethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-en-8,13-dion [German] [ACD/IUPAC Name]
(1R,3S,9S,11S)-7-Benzoyl-11-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-hydroxy-4,4,10,10-tetramethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione [ACD/IUPAC Name]
(1R,3S,9S,11S)-7-Benzoyl-11-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-3-hydroxy-4,4,10,10-tétraméthyl-5-oxatricyclo[7.3.1.01,6]tridéc-6-ène-8,13-dione [French] [ACD/IUPAC Name]
9H-4a,8-Methano-2H-cycloocta[b]pyran-9,11-dione, 10-benzoyl-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4,5,6,7,8-hexahydro-3-hydroxy-2,2,7,7-tetramethyl-, (3S,4aR,6S,8S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 638.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 198.8±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 7.71
ACD/BCF (pH 5.5): 426505.16
ACD/KOC (pH 5.5): 372245.44
ACD/LogD (pH 7.4): 7.56
ACD/BCF (pH 7.4): 303159.28
ACD/KOC (pH 7.4): 264591.53
Polar Surface Area: 81 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 449.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement