ChemSpider 2D Image | (1R,4aR,5R,6R,7S,8aS)-6-Chloro-5-[(3S)-3,4-dimethyl-4-penten-1-yl]-7-hydroxy-5,8a-dimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalenedicarbaldehyde | C21H31ClO3

(1R,4aR,5R,6R,7S,8aS)-6-Chloro-5-[(3S)-3,4-dimethyl-4-penten-1-yl]-7-hydroxy-5,8a-dimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalenedicarbaldehyde

  • Molecular FormulaC21H31ClO3
  • Average mass366.922 Da
  • Monoisotopic mass366.196167 Da
  • ChemSpider ID129306056

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,4aR,5R,6R,7S,8aS)-6-Chlor-5-[(3S)-3,4-dimethyl-4-penten-1-yl]-7-hydroxy-5,8a-dimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalindicarbaldehyd [German] [ACD/IUPAC Name]
(1R,4aR,5R,6R,7S,8aS)-6-Chloro-5-[(3S)-3,4-diméthyl-4-pentén-1-yl]-7-hydroxy-5,8a-diméthyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphtalènedicarbaldéhyde [French] [ACD/IUPAC Name]
(1R,4aR,5R,6R,7S,8aS)-6-Chloro-5-[(3S)-3,4-dimethyl-4-penten-1-yl]-7-hydroxy-5,8a-dimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalenedicarbaldehyde [ACD/IUPAC Name]
1,2-Naphthalenedicarboxaldehyde, 6-chloro-5-[(3S)-3,4-dimethyl-4-penten-1-yl]-1,4,4a,5,6,7,8,8a-octahydro-7-hydroxy-5,8a-dimethyl-, (1R,4aR,5R,6R,7S,8aS)- [ACD/Index 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: 483.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.2±6.0 kJ/mol
Flash Point: 246.1±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 784.41
ACD/KOC (pH 5.5): 4106.90
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 784.41
ACD/KOC (pH 7.4): 4106.90
Polar Surface Area: 54 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 331.3±5.0 cm3

Click to predict properties on the Chemicalize site


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