ChemSpider 2D Image | (2E)-3-(Acetoxymethyl)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid | C22H34O5

(2E)-3-(Acetoxymethyl)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid

  • Molecular FormulaC22H34O5
  • Average mass378.502 Da
  • Monoisotopic mass378.240631 Da
  • ChemSpider ID22913711

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E)-3-(Acetoxymethyl)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid [ACD/IUPAC Name]
(2E)-3-(Acetoxymethyl)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 3-[(acetyloxy)methyl]-5-[(1S,4aR,8aR)-1,4,4a,5,6,7,8,8a-octahydro-2-(hydroxymethyl)-5,5,8a-trimethyl-1-naphthalenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-(acétoxyméthyl)-5-[(1S,4aR,8aR)-2-(hydroxyméthyl)-5,5,8a-triméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-2-penténoïque [French] [ACD/IUPAC Name]
(E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
16-Acetoxy-17-hydroxy-7,13Z-labdadien-15-oic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 175.7±19.4 °C
Index of Refraction: 1.508
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 596.03
ACD/KOC (pH 5.5): 1744.52
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 9.37
ACD/KOC (pH 7.4): 27.43
Polar Surface Area: 84 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 349.6±3.0 cm3

Click to predict properties on the Chemicalize site


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