ChemSpider 2D Image | (3Z,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethylidene}dihydro-2(3H)-furanone | C20H30O5

(3Z,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethylidene}dihydro-2(3H)-furanone

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID65013354
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3Z,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]ethyliden}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3Z,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]éthylidène}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3Z,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethylidene}dihydro-2(3H)-furanone [ACD/IUPAC Name]
2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3Z,4S)- [ACD/Index Name]
5508-58-7 [RN]
Andrographolide [Wiki]
MFCD07778082 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 557.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 195.5±23.6 °C
Index of Refraction: 1.568
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.27
ACD/KOC (pH 5.5): 256.25
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.27
ACD/KOC (pH 7.4): 256.25
Polar Surface Area: 87 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 287.9±5.0 cm3

Click to predict properties on the Chemicalize site






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