ChemSpider 2D Image | (1S,2R)-1-(1,3-Benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-propanol | C30H32O8

(1S,2R)-1-(1,3-Benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-propanol

  • Molecular FormulaC30H32O8
  • Average mass520.570 Da
  • Monoisotopic mass520.209717 Da
  • ChemSpider ID24718710

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R)-1-(1,3-Benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-propanol [German] [ACD/IUPAC Name]
(1S,2R)-1-(1,3-Benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenoxy}-1-propanol [ACD/IUPAC Name]
(1S,2R)-1-(1,3-Benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-diméthyltétrahydro-2-furanyl]-2-méthoxyphénoxy}-1-propanol [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-methanol, α-[(1R)-1-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenoxy]ethyl]-, (αS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519080/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 139.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1845.76
ACD/KOC (pH 5.5): 7577.50
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1845.76
ACD/KOC (pH 7.4): 7577.49
Polar Surface Area: 85 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 410.8±3.0 cm3

Click to predict properties on the Chemicalize site


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