ChemSpider 2D Image | (2E)-3-(Acetoxymethyl)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid | C22H32O5

(2E)-3-(Acetoxymethyl)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID22913710

  • 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-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-pentenoic acid [ACD/IUPAC Name]
(2E)-3-(Acetoxymethyl)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 3-[(acetyloxy)methyl]-5-[(1R,4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-4-oxo-1-naphthalenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-(acétoxyméthyl)-5-[(1R,4aR,8aS)-2,5,5,8a-tétraméthyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-2-penténoïque [French] [ACD/IUPAC Name]
(E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
16-Acetoxy-6-oxo-7,13-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: 527.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 176.7±18.9 °C
Index of Refraction: 1.504
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 128.75
ACD/KOC (pH 5.5): 569.66
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 8.98
Polar Surface Area: 81 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 347.5±3.0 cm3

Click to predict properties on the Chemicalize site


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