ChemSpider 2D Image | (2S,4aS,5S,8aS)-2-(Benzyloxy)-5-[(benzyloxy)methyl]-5-[2-(methoxymethoxy)-3-butyn-1-yl]-4a,6-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene | C33H42O4

(2S,4aS,5S,8aS)-2-(Benzyloxy)-5-[(benzyloxy)methyl]-5-[2-(methoxymethoxy)-3-butyn-1-yl]-4a,6-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene

  • Molecular FormulaC33H42O4
  • Average mass502.684 Da
  • Monoisotopic mass502.308319 Da
  • ChemSpider ID9550443

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S,4aS,5S,8aS)-2-(Benzyloxy)-5-[(benzyloxy)methyl]-5-[2-(methoxymethoxy)-3-butin-1-yl]-4a,6-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalin [German] [ACD/IUPAC Name]
(2S,4aS,5S,8aS)-2-(Benzyloxy)-5-[(benzyloxy)méthyl]-5-[2-(méthoxyméthoxy)-3-butyn-1-yl]-4a,6-diméthyl-1,2,3,4,4a,5,8,8a-octahydronaphtalène [French] [ACD/IUPAC Name]
(2S,4aS,5S,8aS)-2-(Benzyloxy)-5-[(benzyloxy)methyl]-5-[2-(methoxymethoxy)-3-butyn-1-yl]-4a,6-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene [ACD/IUPAC Name]
Naphthalene, 1,4,4a,5,6,7,8,8a-octahydro-1-[2-(methoxymethoxy)-3-butyn-1-yl]-2,8a-dimethyl-6-(phenylmethoxy)-1-[(phenylmethoxy)methyl]-, (1S,4aS,6S,8aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 83.2±36.9 °C
Index of Refraction: 1.564
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 359568.66
ACD/KOC (pH 5.5): 329914.66
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 359568.66
ACD/KOC (pH 7.4): 329914.66
Polar Surface Area: 37 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 458.5±5.0 cm3

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