ChemSpider 2D Image | TERREULACTONE A | C28H30O9

TERREULACTONE A

  • Molecular FormulaC28H30O9
  • Average mass510.532 Da
  • Monoisotopic mass510.188995 Da
  • ChemSpider ID23247880

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4R,13R,14R,16R)-13-Hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18-trioxapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6(11),7-dien-10,15,17-trion [German] [ACD/IUPAC Name]
(1R,4R,13R,14R,16R)-13-Hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18-trioxapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6(11),7-diene-10,15,17-trione [ACD/IUPAC Name]
(1R,4R,13R,14R,16R)-13-Hydroxy-16-méthoxy-8-(4-méthoxyphényl)-4,14,19,19-tétraméthyl-5,9,18-trioxapentacyclo[14.2.1.01,14.04,13.06,11]nonadéca-6(11),7-diène-10,15,17-trione [French] [ACD/IUPAC Name]
(2R,4aR,6aR,12aR,12bR)-12a-hydroxy-2-methoxy-9-(4-methoxyphenyl)-6a,12b,13,13-tetramethyl-6,6a,12a,12b-tetrahydro-5H,11H-2,4a-methanodipyrano[4,3-b:3',2'-f]chromene-1,3,11(2H,12H)-trione
5H-2,4a-Methano-11H-dipyrano[4,3-b:3',2'-f][1]benzopyran-1,3,11(2H,12H)-trione, 6,6a,12a,12b-tetrahydro-12a-hydroxy-2-methoxy-9-(4-methoxyphenyl)-6a,12b,13,13-tetramethyl-, (2R,4aR,6aR,12aR,12bR)- [ACD/Index Name]
TERREULACTONE A
13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18-trioxapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6(11),7-diene-10,15,17-trione
CHEMBL183507

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

Density: 1.4±0.1 g/cm3
Boiling Point: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 234.6±26.4 °C
Index of Refraction: 1.629
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.29
ACD/KOC (pH 5.5): 1130.00
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.29
ACD/KOC (pH 7.4): 1129.98
Polar Surface Area: 118 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 360.8±5.0 cm3

Click to predict properties on the Chemicalize site


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