ChemSpider 2D Image | (1S,2S,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2,6-triyl triacetate | C26H40O7

(1S,2S,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2,6-triyl triacetate

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID57641828
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1S,2S,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2,6-triyl triacetate [ACD/IUPAC Name]
(1S,2S,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalin-1,2,6-triyl-triacetat [German] [ACD/IUPAC Name]
1,2,6-Naphthalenetriol, 1,2,4a,5,6,7,8,8a-octahydro-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-, 1,2,6-triacetate, (1S,2S,6S,8aS)- [ACD/Index Name]
Triacétate de (1S,2S,6S,8aS)-4-[(3E)-5-hydroxy-3-méthyl-3-pentén-1-yl]-3,4a,8,8-tétraméthyl-1,2,4a,5,6,7,8,8a-octahydronaphtalène-1,2,6-triyle [French] [ACD/IUPAC Name]
2[α],6[β],7[α]-Triacetoxylabda-8,13-dien-15-ol
273212-72-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 524.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 162.2±23.6 °C
Index of Refraction: 1.516
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2811.50
ACD/KOC (pH 5.5): 10241.06
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2811.50
ACD/KOC (pH 7.4): 10241.06
Polar Surface Area: 99 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 412.6±5.0 cm3

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