ChemSpider 2D Image | (3aR,5aR,6R,7S,10aR)-6-Hydroxy-1-(1-hydroxy-2-propanyl)-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde | C21H32O4

(3aR,5aR,6R,7S,10aR)-6-Hydroxy-1-(1-hydroxy-2-propanyl)-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID78438147

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3aR,5aR,6R,7S,10aR)-6-Hydroxy-1-(1-hydroxy-2-propanyl)-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]inden-8-carbaldehyd [German] [ACD/IUPAC Name]
(3aR,5aR,6R,7S,10aR)-6-Hydroxy-1-(1-hydroxy-2-propanyl)-7-methoxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7,10,10a-decahydrocyclohepta[e]indene-8-carbaldehyde [ACD/IUPAC Name]
(3aR,5aR,6R,7S,10aR)-6-Hydroxy-1-(1-hydroxy-2-propanyl)-7-méthoxy-3a,5a-diméthyl-2,3,3a,4,5,5a,6,7,10,10a-décahydrocyclohepta[e]indène-8-carbaldéhyde [French] [ACD/IUPAC Name]
Cyclohept[e]indene-8-carboxaldehyde, 2,3,3a,4,5,5a,6,7,10,10a-decahydro-6-hydroxy-1-(2-hydroxy-1-methylethyl)-7-methoxy-3a,5a-dimethyl-, (3aR,5aR,6R,7S,10aR)- [ACD/Index Name]
Neosarcodonin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 169.1±22.2 °C
Index of Refraction: 1.552
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.99
ACD/KOC (pH 5.5): 1690.57
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.99
ACD/KOC (pH 7.4): 1690.57
Polar Surface Area: 67 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 304.8±5.0 cm3

Click to predict properties on the Chemicalize site


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