ChemSpider 2D Image | (2E)-5-[(4R,5S,6R,8aS)-5-(Hydroxymethyl)-2,5,8a-trimethyl-4,6-bis(pentanoyloxy)-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid | C30H48O7

(2E)-5-[(4R,5S,6R,8aS)-5-(Hydroxymethyl)-2,5,8a-trimethyl-4,6-bis(pentanoyloxy)-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid

  • Molecular FormulaC30H48O7
  • Average mass520.698 Da
  • Monoisotopic mass520.340027 Da
  • ChemSpider ID9905750

  • 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

(2E)-5-[(4R,5S,6R,8aS)-5-(Hydroxymethyl)-2,5,8a-trimethyl-4,6-bis(pentanoyloxy)-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid [ACD/IUPAC Name]
(2E)-5-[(4R,5S,6R,8aS)-5-(Hydroxymethyl)-2,5,8a-trimethyl-4,6-bis(pentanoyloxy)-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-3-methyl-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 3-methyl-5-[(4R,5S,6R,8aS)-3,4,4a,5,6,7,8,8a-octahydro-5-(hydroxymethyl)-2,5,8a-trimethyl-4,6-bis[(1-oxopentyl)oxy]-1-naphthalenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-5-[(4R,5S,6R,8aS)-5-(hydroxyméthyl)-2,5,8a-triméthyl-4,6-bis(pentanoyloxy)-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-3-méthyl-2-penténoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 619.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.2±6.0 kJ/mol
Flash Point: 189.6±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 25565.84
ACD/KOC (pH 5.5): 35701.29
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 479.17
ACD/KOC (pH 7.4): 669.13
Polar Surface Area: 110 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 467.6±5.0 cm3

Click to predict properties on the Chemicalize site


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