ChemSpider 2D Image | (1S,2S,4aS,8aS)-4-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2-diyl diacetate | C26H40O6

(1S,2S,4aS,8aS)-4-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2-diyl diacetate

  • Molecular FormulaC26H40O6
  • Average mass448.592 Da
  • Monoisotopic mass448.282501 Da
  • ChemSpider ID23314431

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,4aS,8aS)-4-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2-diyl diacetate
(1S,2S,4aS,8aS)-4-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2-diyl diacetate [ACD/IUPAC Name]
(1S,2S,4aS,8aS)-4-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalin-1,2-diyl-diacetat [German] [ACD/IUPAC Name]
1,2-Naphthalenediol, 4-[(3E)-5-(acetyloxy)-3-methyl-3-penten-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-3,4a,8,8-tetramethyl-, diacetate, (1S,2S,4aS,8aS)- [ACD/Index Name]
Diacétate de (1S,2S,4aS,8aS)-4-[(3E)-5-acétoxy-3-méthyl-3-pentén-1-yl]-3,4a,8,8-tétraméthyl-1,2,4a,5,6,7,8,8a-octahydronaphtalène-1,2-diyle [French] [ACD/IUPAC Name]
1015763-01-5 [RN]
6,7,15-triacetoxylabda-8,13-diene
6[β],7[α],15-triacetoxylabda-8,13E-diene
6β,7α,15-triacetoxylabda-8,13E-diene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL267935/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 210.1±30.2 °C
Index of Refraction: 1.505
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55460.31
ACD/KOC (pH 5.5): 86561.35
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55460.31
ACD/KOC (pH 7.4): 86561.35
Polar Surface Area: 79 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 414.7±5.0 cm3

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