ChemSpider 2D Image | chipericumin A | C26H38O7

chipericumin A

  • Molecular FormulaC26H38O7
  • Average mass462.576 Da
  • Monoisotopic mass462.261749 Da
  • ChemSpider ID26286882

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3'R,3aS,3a'S,5R,7'R,7a'R)-3',7'-Dihydroxy-2-(2-hydroxy-2-propanyl)-7-isobutyryl-3',3a,7'-trimethyl-1',2',3,3',3a,3a',4',6',7',7a'-decahydro-4H-spiro[1-benzofuran-5,5'-indene]-4,6(2H)-dion [German] [ACD/IUPAC Name]
(2S,3'R,3aS,3a'S,5R,7'R,7a'R)-3',7'-Dihydroxy-2-(2-hydroxy-2-propanyl)-7-isobutyryl-3',3a,7'-trimethyl-1',2',3,3',3a,3a',4',6',7',7a'-decahydro-4H-spiro[1-benzofuran-5,5'-indene]-4,6(2H)-dione [ACD/IUPAC Name]
(2S,3'R,3aS,3a'S,5R,7'R,7a'R)-3',7'-Dihydroxy-2-(2-hydroxy-2-propanyl)-7-isobutyryl-3',3a,7'-triméthyl-1',2',3,3',3a,3a',4',6',7',7a'-décahydro-4H-spiro[1-benzofuran-5,5'-indene]-4,6(2H)-dione [French] [ACD/IUPAC Name]
chipericumin A
Spiro[benzofuran-5(4H),5'-[5H]indene]-4,6(2H)-dione, 1',2',3,3',3a,3'a,4',6',7',7'a-decahydro-3',7'-dihydroxy-2-(1-hydroxy-1-methylethyl)-3',3a,7'-trimethyl-7-(2-methyl-1-oxopropyl)-, (2S,3'R,3aS,3a'S ,5R,7'R,7a'R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 211.9±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.83
ACD/KOC (pH 5.5): 468.88
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.83
ACD/KOC (pH 7.4): 468.88
Polar Surface Area: 121 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 365.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement