ChemSpider 2D Image | (2S,4aS,4bR,6aR,6bS,9aS,10aR,10bS)-6b-Cyano-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl acetate | C25H35NO4

(2S,4aS,4bR,6aR,6bS,9aS,10aR,10bS)-6b-Cyano-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl acetate

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID113598468

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,4aS,4bR,6aR,6bS,9aS,10aR,10bS)-6b-Cyan-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl-acetat [German] [ACD/IUPAC Name]
(2S,4aS,4bR,6aR,6bS,9aS,10aR,10bS)-6b-Cyano-4a,6a,8,8-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-yl acetate [ACD/IUPAC Name]
6bH-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxole-6b-carbonitrile, 2-(acetyloxy)-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-4a,6a,8,8-tetramethyl-, (2S,4aS,4bR,6aR,6bS,9aS,10aR,10bS)- [ACD/Index Name]
Acétate de (2S,4aS,4bR,6aR,6bS,9aS,10aR,10bS)-6b-cyano-4a,6a,8,8-tétraméthyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11-tétradécahydro-1H-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-2-yle [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: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 223.1±20.3 °C
Index of Refraction: 1.554
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4576.96
ACD/KOC (pH 5.5): 14515.56
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4576.96
ACD/KOC (pH 7.4): 14515.56
Polar Surface Area: 69 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 351.1±5.0 cm3

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