ChemSpider 2D Image | 2-[(1E,4R,6S,8S)-4,11-Bis(benzyloxy)-6,8-dihydroxy-1-undecen-1-yl]-6-methoxybenzoic acid | C33H40O7

2-[(1E,4R,6S,8S)-4,11-Bis(benzyloxy)-6,8-dihydroxy-1-undecen-1-yl]-6-methoxybenzoic acid

  • Molecular FormulaC33H40O7
  • Average mass548.667 Da
  • Monoisotopic mass548.277405 Da
  • ChemSpider ID9367146

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(1E,4R,6S,8S)-4,11-Bis(benzyloxy)-6,8-dihydroxy-1-undecen-1-yl]-6-methoxybenzoesäure [German] [ACD/IUPAC Name]
2-[(1E,4R,6S,8S)-4,11-Bis(benzyloxy)-6,8-dihydroxy-1-undecen-1-yl]-6-methoxybenzoic acid [ACD/IUPAC Name]
Acide 2-[(1E,4R,6S,8S)-4,11-bis(benzyloxy)-6,8-dihydroxy-1-undécén-1-yl]-6-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(1E,4R,6S,8S)-6,8-dihydroxy-4,11-bis(phenylmethoxy)-1-undecen-1-yl]-6-methoxy- [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: 740.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 234.2±26.4 °C
Index of Refraction: 1.597
Molar Refractivity: 157.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 156.79
ACD/KOC (pH 5.5): 418.86
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 7.86
ACD/KOC (pH 7.4): 21.00
Polar Surface Area: 105 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 462.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement