ChemSpider 2D Image | (1S,2R,3S,7R,8R,11S,12R,14Z,17R)-4,8,11,15-Tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.0~2,7~.0~3,17~]octadeca-4,14-dien-12-yl acetate | C22H30O5

(1S,2R,3S,7R,8R,11S,12R,14Z,17R)-4,8,11,15-Tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-12-yl acetate

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID24700762

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,3S,7R,8R,11S,12R,14Z,17R)-4,8,11,15-Tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-12-yl acetate [ACD/IUPAC Name]
(1S,2R,3S,7R,8R,11S,12R,14Z,17R)-4,8,11,15-Tetramethyl-6-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-12-yl-acetat [German] [ACD/IUPAC Name]
2,9-[2]Penteno-5H-furo[2,3,4-ef][3]benzoxepin-5-one, 10-(acetyloxy)-2,2a,5a,6,7,9,9a,9b-octahydro-3,6,9,13-tetramethyl-, (2R,2aS,5aR,6R,9S,9aS,9bR,10R,12Z)- [ACD/Index Name]
Acétate de (1S,2R,3S,7R,8R,11S,12R,14Z,17R)-4,8,11,15-tétraméthyl-6-oxo-10,18-dioxatétracyclo[9.7.0.02,7.03,17]octadéca-4,14-dién-12-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL483641/
pachyclavulariaenone B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 243.6±16.7 °C
Index of Refraction: 1.544
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 459.09
ACD/KOC (pH 5.5): 2798.91
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 459.09
ACD/KOC (pH 7.4): 2798.91
Polar Surface Area: 62 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 317.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement