ChemSpider 2D Image | Isoxanthochymol | C38H50O6

Isoxanthochymol

  • Molecular FormulaC38H50O6
  • Average mass602.800 Da
  • Monoisotopic mass602.361023 Da
  • ChemSpider ID19992254

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3R,9S,11R)-7-(3,4-Dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.3.1.01,6]tridec-6-en-8,13-dion [German] [ACD/IUPAC Name]
(1R,3R,9S,11R)-7-(3,4-Dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione [ACD/IUPAC Name]
(1R,3R,9S,11R)-7-(3,4-Dihydroxybenzoyl)-4,4,10,10-tétraméthyl-3,9,11-tris(3-méthyl-2-butén-1-yl)-5-oxatricyclo[7.3.1.01,6]tridéc-6-ène-8,13-dione [French] [ACD/IUPAC Name]
52617-33-1 [RN]
9H-4a,8-Methano-2H-cycloocta(b)pyran-9,11-dione, 10-(3,4-dihydroxybenzoyl)-3,4,5,6,7,8-hexahydro-2,2,7,7-tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-, (3R,4aR,6R,8S)-
9H-4a,8-Methano-2H-cycloocta[b]pyran-9,11-dione, 10-(3,4-dihydroxybenzoyl)-3,4,5,6,7,8-hexahydro-2,2,7,7-tetramethyl-3,6,8-tris(3-methyl-2-buten-1-yl)-, (3R,4aR,6R,8S)- [ACD/Index Name]
Isoxanthochymol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4520920/

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

Density: 1.2±0.0 g/cm3
Boiling Point: 710.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 107.6±0.0 kJ/mol
Flash Point: 213.4±0.0 °C
Index of Refraction: 1.579
Molar Refractivity: 172.4±0.0 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.30
ACD/LogD (pH 5.5): 11.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.06
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 101 Å2
Polarizability: 68.4±0.0 10-24cm3
Surface Tension: 49.6±0.0 dyne/cm
Molar Volume: 518.7±0.0 cm3

Click to predict properties on the Chemicalize site


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