ChemSpider 2D Image | (4S,7R,8S,9R,10S,11R,15S)-13-Isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.0~2,13~.0~3,11~.0~4,8~.0~10,15~]hexadecane-1,4,8,9,10,11-hexol | C20H30O8

(4S,7R,8S,9R,10S,11R,15S)-13-Isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecane-1,4,8,9,10,11-hexol

  • Molecular FormulaC20H30O8
  • Average mass398.447 Da
  • Monoisotopic mass398.194061 Da
  • ChemSpider ID30791603

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(4S,7R,8S,9R,10S,11R,15S)-13-Isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecan-1,4,8,9,10,11-hexol [German] [ACD/IUPAC Name]
(4S,7R,8S,9R,10S,11R,15S)-13-Isopropyl-3,7,15-trimethyl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecane-1,4,8,9,10,11-hexol [ACD/IUPAC Name]
(4S,7R,8S,9R,10S,11R,15S)-13-Isopropyl-3,7,15-triméthyl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadécane-1,4,8,9,10,11-hexol [French] [ACD/IUPAC Name]
1,4,6-Metheno-1H-3,5-dioxadicyclopent[cd,f]azulene-1,4a,6,6a,9a,10(4H,7H)-hexol, hexahydro-4,7,9b-trimethyl-2a-(1-methylethyl)-, (1R,4S,6R,6aS,7R,9aS,10S)- [ACD/Index Name]
Cinncassiol E

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

Density: 1.8±0.1 g/cm3
Boiling Point: 539.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 280.2±30.1 °C
Index of Refraction: 1.818
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.99
ACD/KOC (pH 5.5): 1898.82
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.34
ACD/KOC (pH 7.4): 1894.20
Polar Surface Area: 140 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 146.1±3.0 dyne/cm
Molar Volume: 217.9±3.0 cm3

Click to predict properties on the Chemicalize site


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