ChemSpider 2D Image | Scoparic acid A | C27H36O5

Scoparic acid A

  • Molecular FormulaC27H36O5
  • Average mass440.572 Da
  • Monoisotopic mass440.256287 Da
  • ChemSpider ID24699488

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
116425-30-0 [RN]
1-Naphthalenecarboxylic acid, 8-(benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1R,4aR,5R,8R,8aR)- [ACD/Index Name]
Acide (1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-méthyl-3-pentén-1-yl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
Scoparic acid A
(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478591/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 186.1±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 1335.63
ACD/KOC (pH 5.5): 2916.08
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 21.21
ACD/KOC (pH 7.4): 46.31
Polar Surface Area: 84 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 380.5±5.0 cm3

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