ChemSpider 2D Image | (5aR,7aR,13aR,13bS)-5a,13a-Dihydroxy-10-(4-methoxyphenyl)-5,5,7a,13b-tetramethyl-1,5a,6,7,7a,13,13a,13b-octahydro-5H,12H-oxepino[4,3-f]pyrano[4,3-b]chromene-3,12(2H)-dione | C27H32O8

(5aR,7aR,13aR,13bS)-5a,13a-Dihydroxy-10-(4-methoxyphenyl)-5,5,7a,13b-tetramethyl-1,5a,6,7,7a,13,13a,13b-octahydro-5H,12H-oxepino[4,3-f]pyrano[4,3-b]chromene-3,12(2H)-dione

  • Molecular FormulaC27H32O8
  • Average mass484.538 Da
  • Monoisotopic mass484.209717 Da
  • ChemSpider ID23247953

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5aR,7aR,13aR,13bS)-5a,13a-Dihydroxy-10-(4-methoxyphenyl)-5,5,7a,13b-tetramethyl-1,5a,6,7,7a,13,13a,13b-octahydro-5H,12H-oxepino[4,3-f]pyrano[4,3-b]chromen-3,12(2H)-dion [German] [ACD/IUPAC Name]
(5aR,7aR,13aR,13bS)-5a,13a-Dihydroxy-10-(4-methoxyphenyl)-5,5,7a,13b-tetramethyl-1,5a,6,7,7a,13,13a,13b-octahydro-5H,12H-oxepino[4,3-f]pyrano[4,3-b]chromene-3,12(2H)-dione [ACD/IUPAC Name]
(5aR,7aR,13aR,13bS)-5a,13a-Dihydroxy-10-(4-méthoxyphényl)-5,5,7a,13b-tétraméthyl-1,5a,6,7,7a,13,13a,13b-octahydro-5H,12H-oxépino[4,3-f]pyrano[4,3-b]chromène-3,12(2H)-dione [French] [ACD/IUPAC Name]
5H,12H-Pyrano[3',4':5,6]pyrano[3,2-g][2]benzoxepin-3,12(2H)-dione, 1,5a,6,7,7a,13,13a,13b-octahydro-5a,13a-dihydroxy-10-(4-methoxyphenyl)-5,5,7a,13b-tetramethyl-, (5aR,7aR,13aR,13bS)- [ACD/Index Name]
13a-hydroxy-10-(4-methoxyphenyl)-5,5,5a,7a,13b-pentamethyl-1,2,3,5a,6,7,7a,13,13a,13b-decahydro-5H,12H-oxepino[4,3-f]pyrano[4,3-b]chromene-3,12-dione
CHEMBL359719
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL359719/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 682.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 228.2±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.29
ACD/KOC (pH 5.5): 1111.14
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.29
ACD/KOC (pH 7.4): 1111.13
Polar Surface Area: 112 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 357.6±5.0 cm3

Click to predict properties on the Chemicalize site


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