ChemSpider 2D Image | Methyl (1S,2R,4aS,8aR)-1,2-dihydroxy-1-{(Z)-2-[(1aR,3aS,5S,7aS,7bS)-5-hydroxy-1a,4,4,7a-tetramethyloctahydronaphtho[1,2-b]oxiren-7b(1aH)-yl]vinyl}-2,7,7-trimethyloctahydro-4a(2H)-naphthalenecarboxylat e | C31H50O6

Methyl (1S,2R,4aS,8aR)-1,2-dihydroxy-1-{(Z)-2-[(1aR,3aS,5S,7aS,7bS)-5-hydroxy-1a,4,4,7a-tetramethyloctahydronaphtho[1,2-b]oxiren-7b(1aH)-yl]vinyl}-2,7,7-trimethyloctahydro-4a(2H)-naphthalenecarboxylat e

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID28480978

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,4aS,8aR)-1,2-Dihydroxy-1-{(Z)-2-[(1aR,3aS,5S,7aS,7bS)-5-hydroxy-1a,4,4,7a-tétraméthyloctahydronaphto[1,2-b]oxirén-7b(1aH)-yl]vinyl}-2,7,7-triméthyloctahydro-4a(2H)-naphtalènecarboxylate de méth yle [French] [ACD/IUPAC Name]
4a(2H)-Naphthalenecarboxylic acid, octahydro-1,2-dihydroxy-2,7,7-trimethyl-1-[(Z)-2-[(1aR,3aS,5S,7aS,7bS)-octahydro-5-hydroxy-1a,4,4,7a-tetramethylnaphth[1,2-b]oxiren-7b(1aH)-yl]ethenyl]-, methyl este r, (1S,2R,4aS,8aR)- [ACD/Index Name]
Methyl (1S,2R,4aS,8aR)-1,2-dihydroxy-1-{(Z)-2-[(1aR,3aS,5S,7aS,7bS)-5-hydroxy-1a,4,4,7a-tetramethyloctahydronaphtho[1,2-b]oxiren-7b(1aH)-yl]vinyl}-2,7,7-trimethyloctahydro-4a(2H)-naphthalenecarboxylat e [ACD/IUPAC Name]
Methyl-(1S,2R,4aS,8aR)-1,2-dihydroxy-1-{(Z)-2-[(1aR,3aS,5S,7aS,7bS)-5-hydroxy-1a,4,4,7a-tetramethyloctahydronaphtho[1,2-b]oxiren-7b(1aH)-yl]vinyl}-2,7,7-trimethyloctahydro-4a(2H)-naphthalincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.0±6.0 kJ/mol
Flash Point: 165.9±23.6 °C
Index of Refraction: 1.596
Molar Refractivity: 146.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3918.25
ACD/KOC (pH 5.5): 12987.59
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3918.24
ACD/KOC (pH 7.4): 12987.58
Polar Surface Area: 100 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 431.5±3.0 cm3

Click to predict properties on the Chemicalize site


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