ChemSpider 2D Image | (1R,3R,4S,5R,6R,8R,10R,11R)-2-Acetoxy-3-hydroxy-4,5-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}spiro[12-oxatricyclo[6.2.2.0~1,6~]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoate | C27H38O9

(1R,3R,4S,5R,6R,8R,10R,11R)-2-Acetoxy-3-hydroxy-4,5-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}spiro[12-oxatricyclo[6.2.2.01,6]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC27H38O9
  • Average mass506.585 Da
  • Monoisotopic mass506.251587 Da
  • ChemSpider ID8872269

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3R,4S,5R,6R,8R,10R,11R)-2-Acetoxy-3-hydroxy-4,5-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}spiro[12-oxatricyclo[6.2.2.01,6]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(13S,19R)--6α-actoxy-4α,18-epoxy-7β-hydroxyneoclerodan-16,15-olide
(2R,4R,4aR,5R,6R,7S,8R,8aR)-5-(acetyloxy)-6-hydroxy-7,8-dimethyl-8-{2-[(3S)-2-oxotetrahydrofuran-3-yl]ethyl}octahydrospiro[2,4a-(epoxymethano)naphthalene-4,2'-oxiran]-9-yl (2E)-2-methylbut-2-enoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522026/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.8±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: 209.2±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.88
ACD/KOC (pH 5.5): 478.08
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.88
ACD/KOC (pH 7.4): 478.08
Polar Surface Area: 121 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

Click to predict properties on the Chemicalize site


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