ChemSpider 2D Image | (1R,3R,4aR,5R,6S,7R,8R,8aR)-8a-Formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3,7,8-triyl triacetate | C26H36O10

(1R,3R,4aR,5R,6S,7R,8R,8aR)-8a-Formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3,7,8-triyl triacetate

  • Molecular FormulaC26H36O10
  • Average mass508.558 Da
  • Monoisotopic mass508.230835 Da
  • ChemSpider ID8990806

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3R,4aR,5R,6S,7R,8R,8aR)-8a-Formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3,7,8-triyl triacetate [ACD/IUPAC Name]
(1R,3R,4aR,5R,6S,7R,8R,8aR)-8a-Formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3,7,8-triyl-triacetat [German] [ACD/IUPAC Name]
Spiro[naphthalene-1(8aH),2'-oxirane]-8a-carboxaldehyde, 3,7,8-tris(acetyloxy)octahydro-5,6-dimethyl-5-[2-[(3S)-tetrahydro-2-oxo-3-furanyl]ethyl]-, (1R,3R,4aR,5R,6S,7R,8R,8aR)- [ACD/Index Name]
Triacétate de (1R,3R,4aR,5R,6S,7R,8R,8aR)-8a-formyl-5,6-diméthyl-5-{2-[(3S)-2-oxotétrahydro-3-furanyl]éthyl}octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3,7,8-triyle [French] [ACD/IUPAC Name]
(13S)-2α,6β,7β-triacetoxy-4α,18-epoxy-neoclerodan-19-al 16,15-lactone
(1R,3R,4aR,5R,6S,7R,8R,8aR)-8a-formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydrofuran-3-yl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3,7,8-triyl triacetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490132/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 259.8±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.89
ACD/KOC (pH 5.5): 316.92
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.89
ACD/KOC (pH 7.4): 316.92
Polar Surface Area: 135 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 398.8±5.0 cm3

Click to predict properties on the Chemicalize site


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