ChemSpider 2D Image | (3aS,5aR,6S)-3a-(Hydroxymethyl)-1-(1-hydroxy-2-propanyl)-6-methoxy-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde | C21H30O4

(3aS,5aR,6S)-3a-(Hydroxymethyl)-1-(1-hydroxy-2-propanyl)-6-methoxy-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID28285089

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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(3aS,5aR,6S)-3a-(Hydroxymethyl)-1-(1-hydroxy-2-propanyl)-6-methoxy-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-8-carbaldehyd [German] [ACD/IUPAC Name]
(3aS,5aR,6S)-3a-(Hydroxymethyl)-1-(1-hydroxy-2-propanyl)-6-methoxy-5a-methyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde [ACD/IUPAC Name]
(3aS,5aR,6S)-3a-(Hydroxyméthyl)-1-(1-hydroxy-2-propanyl)-6-méthoxy-5a-méthyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indène-8-carbaldéhyde [French] [ACD/IUPAC Name]
Cyclohept[e]indene-8-carboxaldehyde, 2,3,3a,4,5,5a,6,7-octahydro-3a-(hydroxymethyl)-1-(2-hydroxy-1-methylethyl)-6-methoxy-5a-methyl-, (3aS,5aR,6S)- [ACD/Index Name]
scabronine J

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 182.6±23.6 °C
Index of Refraction: 1.568
Molar Refractivity: 97.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.04
ACD/KOC (pH 5.5): 605.17
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.04
ACD/KOC (pH 7.4): 605.17
Polar Surface Area: 67 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 296.8±5.0 cm3

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