ChemSpider 2D Image | (2S,3aR,5aR,6aR,7R,13aS,13bR,13cS)-2,5a,11,11,13a-pentamethyl-5a,6,6a,13a,13b,13c-hexahydro-9H-spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f]isochromene-7,2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetrone | C24H26O8

(2S,3aR,5aR,6aR,7R,13aS,13bR,13cS)-2,5a,11,11,13a-pentamethyl-5a,6,6a,13a,13b,13c-hexahydro-9H-spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f]isochromene-7,2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetrone

  • Molecular FormulaC24H26O8
  • Average mass442.458 Da
  • Monoisotopic mass442.162781 Da
  • ChemSpider ID23311522

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3aR,5aR,6aR,7R,13aS,13bR,13cS)-2,5a,11,11,13a-Pentamethyl-5a,6,6a,13a,13b,13c-hexahydro-9H-spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f]isochromene-7,2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetr one [ACD/IUPAC Name]
(2S,3aR,5aR,6aR,7R,13aS,13bR,13cS)-2,5a,11,11,13a-pentamethyl-5a,6,6a,13a,13b,13c-hexahydro-9H-spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f]isochromene-7,2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetrone
Spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f][2]benzopyran-7(9H),2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetrone, 5a,6,6a,13a,13b,13c-hexahydro-2,5a,11,11,13a-pentamethyl-, (2S,3aR,5aR,6aR,7R,13aS,1 3bR,13cS)- [ACD/Index Name]
spiro[furo[4,3,2-ij]pyrano[4',3':4,5]cyclohepta[1,2-f][2]benzopyran-7(9H),2'-oxirane]-1,5,9,13(2H,3aH,11H)-tetrone, 5a,6,6a,13a,13b,13c-hexahydro-2,5a,11,11,13a-pentamethyl-, (2S,3aR,5aR,6aR,7R,13aS,13bR,13cS)-
berkeleyacetal C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL400716/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 300.1±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.80
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.80
Polar Surface Area: 109 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 312.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement