ChemSpider 2D Image | (2S,4S,5S,6R,7R,8S)-2-Ethyl-8-{(4S,6S)-6-[(2S)-5-hexyn-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl}-7-[(4-methoxybenzyl)oxy]-4,6-dimethyl-1,5-nonanediol | C33H54O6

(2S,4S,5S,6R,7R,8S)-2-Ethyl-8-{(4S,6S)-6-[(2S)-5-hexyn-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl}-7-[(4-methoxybenzyl)oxy]-4,6-dimethyl-1,5-nonanediol

  • Molecular FormulaC33H54O6
  • Average mass546.778 Da
  • Monoisotopic mass546.392029 Da
  • ChemSpider ID9389997

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,4S,5S,6R,7R,8S)-2-Ethyl-8-{(4S,6S)-6-[(2S)-5-hexin-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl}-7-[(4-methoxybenzyl)oxy]-4,6-dimethyl-1,5-nonandiol [German] [ACD/IUPAC Name]
(2S,4S,5S,6R,7R,8S)-2-Ethyl-8-{(4S,6S)-6-[(2S)-5-hexyn-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl}-7-[(4-methoxybenzyl)oxy]-4,6-dimethyl-1,5-nonanediol [ACD/IUPAC Name]
(2S,4S,5S,6R,7R,8S)-2-Éthyl-8-{(4S,6S)-6-[(2S)-5-hexyn-2-yl]-2,2-diméthyl-1,3-dioxan-4-yl}-7-[(4-méthoxybenzyl)oxy]-4,6-diméthyl-1,5-nonanediol [French] [ACD/IUPAC Name]
1,5-Nonanediol, 8-[(4S,6S)-2,2-dimethyl-6-[(1S)-1-methyl-4-pentyn-1-yl]-1,3-dioxan-4-yl]-2-ethyl-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-, (2S,4S,5S,6R,7R,8S)- [ACD/Index Name]
(2S,4S,5S,6R,7R,8S)-2-ethyl-8-[(4S,6S)-6-[(2S)-hex-5-yn-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-[(4-methoxyphenyl)methoxy]-4,6-dimethylnonane-1,5-diol
382138-95-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 645.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 344.0±31.5 °C
Index of Refraction: 1.500
Molar Refractivity: 157.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23323.85
ACD/KOC (pH 5.5): 46564.71
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23323.85
ACD/KOC (pH 7.4): 46564.71
Polar Surface Area: 77 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 534.0±3.0 cm3

Click to predict properties on the Chemicalize site


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