ChemSpider 2D Image | (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2,3-trimethyl-3-butenoate | C26H38O5

(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2,3-trimethyl-3-butenoate

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID48062812

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2,3-trimethyl-3-butenoate [ACD/IUPAC Name]
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-2,2,3-trimethyl-3-butenoat [German] [ACD/IUPAC Name]
2,2,3-Triméthyl-3-buténoate de (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
3-Butenoic acid, 2,2,3-trimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2,3-trimethylbut-3-enoate
[(1S,3R,7S,8S,8Ar)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbut-3-enoate
79902-62-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 188.8±23.6 °C
Index of Refraction: 1.534
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2341.60
ACD/KOC (pH 5.5): 8984.50
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2341.60
ACD/KOC (pH 7.4): 8984.49
Polar Surface Area: 73 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 387.8±5.0 cm3

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