ChemSpider 2D Image | (1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-Dimethyl-4-oxo-1,4,6,7,8,8a-hexahydro-2-naphthalenyl]-4-hydroxy-1,4-bis(hydroxymethyl)-5,10a-dimethyl-1,3,4,5,6,7,10,10a-octahydro-9(2H)-anthracenone | C30H40O5

(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-Dimethyl-4-oxo-1,4,6,7,8,8a-hexahydro-2-naphthalenyl]-4-hydroxy-1,4-bis(hydroxymethyl)-5,10a-dimethyl-1,3,4,5,6,7,10,10a-octahydro-9(2H)-anthracenone

  • Molecular FormulaC30H40O5
  • Average mass480.636 Da
  • Monoisotopic mass480.287567 Da
  • ChemSpider ID28289838
  • defined stereocentres - 6 of 6 defined stereocentres


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(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-Diméthyl-4-oxo-1,4,6,7,8,8a-hexahydro-2-naphtalényl]-4-hydroxy-1,4-bis(hydroxyméthyl)-5,10a-diméthyl-1,3,4,5,6,7,10,10a-octahydro-9(2H)-anthracénone [French] [ACD/IUPAC Name]
(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-Dimethyl-4-oxo-1,4,6,7,8,8a-hexahydro-2-naphthalenyl]-4-hydroxy-1,4-bis(hydroxymethyl)-5,10a-dimethyl-1,3,4,5,6,7,10,10a-octahydro-9(2H)-anthracenone [ACD/IUPAC Name]
(1R,4S,5S,10aR)-1-[(8S,8aR)-8,8a-Dimethyl-4-oxo-1,4,6,7,8,8a-hexahydro-2-naphthalinyl]-4-hydroxy-1,4-bis(hydroxymethyl)-5,10a-dimethyl-1,3,4,5,6,7,10,10a-octahydro-9(2H)-anthracenon [German] [ACD/IUPAC Name]
9(2H)-Anthracenone, 1-[(8S,8aR)-1,4,6,7,8,8a-hexahydro-8,8a-dimethyl-4-oxo-2-naphthalenyl]-1,3,4,5,6,7,10,10a-octahydro-4-hydroxy-1,4-bis(hydroxymethyl)-5,10a-dimethyl-, (1R,4S,5S,10aR)- [ACD/Index Name]
diincarvilone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.6±6.0 kJ/mol
Flash Point: 389.0±28.0 °C
Index of Refraction: 1.611
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2603.19
ACD/KOC (pH 5.5): 9692.02
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2603.18
ACD/KOC (pH 7.4): 9692.01
Polar Surface Area: 95 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 386.3±5.0 cm3

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