ChemSpider 2D Image | (1R,11R,12R,15R)-11-(1,3-Benzodioxol-5-yl)-15-(hydroxymethyl)-3-methoxy-5,7,14-trioxatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2(10),3,8-trien-13-one | C21H18O8

(1R,11R,12R,15R)-11-(1,3-Benzodioxol-5-yl)-15-(hydroxymethyl)-3-methoxy-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2(10),3,8-trien-13-one

  • Molecular FormulaC21H18O8
  • Average mass398.363 Da
  • Monoisotopic mass398.100159 Da
  • ChemSpider ID28645993

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,11R,12R,15R)-11-(1,3-Benzodioxol-5-yl)-15-(hydroxymethyl)-3-methoxy-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2(10),3,8-trien-13-on [German] [ACD/IUPAC Name]
(1R,11R,12R,15R)-11-(1,3-Benzodioxol-5-yl)-15-(hydroxymethyl)-3-methoxy-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2(10),3,8-trien-13-one [ACD/IUPAC Name]
(1R,11R,12R,15R)-11-(1,3-Benzodioxol-5-yl)-15-(hydroxyméthyl)-3-méthoxy-5,7,14-trioxatétracyclo[10.2.1.02,10.04,8]pentadéca-2(10),3,8-trién-13-one [French] [ACD/IUPAC Name]
5,8-Methano-1,3-dioxolo[4,5-h][2]benzoxepin-7(5H)-one, 9-(1,3-benzodioxol-5-yl)-8,9-dihydro-11-(hydroxymethyl)-4-methoxy-, (5R,8R,9R,11R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 589.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 212.5±23.6 °C
Index of Refraction: 1.640
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.03
ACD/KOC (pH 5.5): 193.99
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.03
ACD/KOC (pH 7.4): 193.99
Polar Surface Area: 93 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 269.4±3.0 cm3

Click to predict properties on the Chemicalize site


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