ChemSpider 2D Image | (1R,3R,4aR,5R,6S,7R,8R,8aR)-7,8-Diacetoxy-8a-formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-3-yl 2-methylpropanoate | C28H40O10

(1R,3R,4aR,5R,6S,7R,8R,8aR)-7,8-Diacetoxy-8a-formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-3-yl 2-methylpropanoate

  • Molecular FormulaC28H40O10
  • Average mass536.611 Da
  • Monoisotopic mass536.262146 Da
  • ChemSpider ID8753660

  • 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)-7,8-Diacetoxy-8a-formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-3-yl 2-methylpropanoate [ACD/IUPAC Name]
(1R,3R,4aR,5R,6S,7R,8R,8aR)-7,8-Diacetoxy-8a-formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydro-3-furanyl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-3-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1R,3R,4aR,5R,6S,7R,8R,8aR)-7,8-diacétoxy-8a-formyl-5,6-diméthyl-5-{2-[(3S)-2-oxotétrahydro-3-furanyl]éthyl}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-3-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1R,3R,4aR,5R,6S,7R,8R,8aR)-7,8-bis(acetyloxy)-8a-formyloctahydro-5,6-dimethyl-5-[2-[(3S)-tetrahydro-2-oxo-3-furanyl]ethyl]spiro[naphthalene-1(2H),2'-oxiran]-3-yl ester [ACD/Index Name]
(13S)-6α,7β-Diacetoxy-2a-isobutyryloxy-4α,-18-epoxyneoclerodan-19-al 16,15-lactone
(1R,3R,4aR,5R,6S,7R,8R,8aR)-7,8-bis(acetyloxy)-8a-formyl-5,6-dimethyl-5-{2-[(3S)-2-oxotetrahydrofuran-3-yl]ethyl}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-3-yl 2-methylpropanoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494444/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 263.5±31.5 °C
Index of Refraction: 1.528
Molar Refractivity: 132.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.19
ACD/KOC (pH 5.5): 707.27
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.19
ACD/KOC (pH 7.4): 707.27
Polar Surface Area: 135 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 431.5±5.0 cm3

Click to predict properties on the Chemicalize site


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