ChemSpider 2D Image | 3-{(4S,6R)-6-[(2S)-2,4-Bis(benzyloxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl}-1-{(7R,9R)-9-[(methoxymethoxy)methyl]-1,4,8-trioxaspiro[4.5]dec-7-yl}-3-methyl-2-butanone | C39H56O10

3-{(4S,6R)-6-[(2S)-2,4-Bis(benzyloxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl}-1-{(7R,9R)-9-[(methoxymethoxy)methyl]-1,4,8-trioxaspiro[4.5]dec-7-yl}-3-methyl-2-butanone

  • Molecular FormulaC39H56O10
  • Average mass684.856 Da
  • Monoisotopic mass684.387329 Da
  • ChemSpider ID9506350
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-Butanone, 3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-9-[(methoxymethoxy)methyl]-1,4,8-trioxaspiro[4.5]dec-7-yl]-3-methyl- [ACD/Index Name]
3-{(4S,6R)-6-[(2S)-2,4-Bis(benzyloxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl}-1-{(7R,9R)-9-[(methoxymethoxy)methyl]-1,4,8-trioxaspiro[4.5]dec-7-yl}-3-methyl-2-butanon [German] [ACD/IUPAC Name]
3-{(4S,6R)-6-[(2S)-2,4-Bis(benzyloxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl}-1-{(7R,9R)-9-[(methoxymethoxy)methyl]-1,4,8-trioxaspiro[4.5]dec-7-yl}-3-methyl-2-butanone [ACD/IUPAC Name]
3-{(4S,6R)-6-[(2S)-2,4-Bis(benzyloxy)butyl]-2,2-diméthyl-1,3-dioxan-4-yl}-1-{(7R,9R)-9-[(méthoxyméthoxy)méthyl]-1,4,8-trioxaspiro[4.5]déc-7-yl}-3-méthyl-2-butanone [French] [ACD/IUPAC 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: 735.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 295.8±32.9 °C
Index of Refraction: 1.548
Molar Refractivity: 186.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10169.70
ACD/KOC (pH 5.5): 25705.16
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10169.70
ACD/KOC (pH 7.4): 25705.16
Polar Surface Area: 100 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 585.7±5.0 cm3

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