ChemSpider 2D Image | (1R,3R,5S,6R,9R,13S,15S,16R)-6,16-Dihydroxy-5-(2-hydroxy-2-propanyl)-3,9,13-trimethyl-7,8-dioxatetracyclo[7.5.2.0~1,11~.0~6,15~]hexadec-10-ene-2,12-dione | C20H28O7

(1R,3R,5S,6R,9R,13S,15S,16R)-6,16-Dihydroxy-5-(2-hydroxy-2-propanyl)-3,9,13-trimethyl-7,8-dioxatetracyclo[7.5.2.01,11.06,15]hexadec-10-ene-2,12-dione

  • Molecular FormulaC20H28O7
  • Average mass380.432 Da
  • Monoisotopic mass380.183502 Da
  • ChemSpider ID24638931
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3R,5S,6R,9R,13S,15S,16R)-6,16-Dihydroxy-5-(2-hydroxy-2-propanyl)-3,9,13-trimethyl-7,8-dioxatetracyclo[7.5.2.01,11.06,15]hexadec-10-en-2,12-dion [German] [ACD/IUPAC Name]
(1R,3R,5S,6R,9R,13S,15S,16R)-6,16-Dihydroxy-5-(2-hydroxy-2-propanyl)-3,9,13-trimethyl-7,8-dioxatetracyclo[7.5.2.01,11.06,15]hexadec-10-ene-2,12-dione [ACD/IUPAC Name]
(1R,3R,5S,6R,9R,13S,15S,16R)-6,16-Dihydroxy-5-(2-hydroxy-2-propanyl)-3,9,13-triméthyl-7,8-dioxatétracyclo[7.5.2.01,11.06,15]hexadéc-10-ène-2,12-dione [French] [ACD/IUPAC Name]
5,7-Epidioxy-1H-cyclohept[d]indene-3,11(2H,5H)-dione, 6,6a,7,8,9,10-hexahydro-6,7-dihydroxy-8-(1-hydroxy-1-methylethyl)-2,5,10-trimethyl-, (2S,5R,6R,6aS,7R,8S,10R,11aR)- [ACD/Index Name]
STEENKROTIN B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 199.9±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 108.27
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.88
ACD/KOC (pH 7.4): 108.27
Polar Surface Area: 113 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 278.3±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement