ChemSpider 2D Image | (2R,2aR,4aR,7aR)-3-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate | C24H30O6

(2R,2aR,4aR,7aR)-3-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

  • Molecular FormulaC24H30O6
  • Average mass414.491 Da
  • Monoisotopic mass414.204254 Da
  • ChemSpider ID58816622

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2R,2aR,4aR,7aR)-3-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate [ACD/IUPAC Name]
(2R,2aR,4aR,7aR)-3-Formyl-4a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl-2-hydroxy-4-methoxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2-Hydroxy-4-méthoxy-6-méthylbenzoate de (2R,2aR,4aR,7aR)-3-formyl-4a-hydroxy-6,6,7b-triméthyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indén-2-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (2R,2aR,4aR,7aR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-4a-hydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester [ACD/Index Name]
(2R,2AR,4AR,7AR,7BS)-3-FORMYL-4A-HYDROXY-6,6,7B-TRIMETHYL-1H,2H,2AH,4AH,5H,6H,7H,7AH,7BH-CYCLOBUTA[E]INDEN-2-YL 2-HYDROXY-4-METHOXY-6-METHYLBENZOATE
(2R,2AR,4AR,7AR,7BS)-3-FORMYL-4A-HYDROXY-6,6,7B-TRIMETHYL-1H,2H,2AH,5H,7H,7AH-CYCLOBUTA[E]INDEN-2-YL 2-HYDROXY-4-METHOXY-6-METHYLBENZOATE
129741-56-6 [RN]
Armillaripin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 187.6±23.6 °C
Index of Refraction: 1.600
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1190.59
ACD/KOC (pH 5.5): 5524.11
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 738.74
ACD/KOC (pH 7.4): 3427.60
Polar Surface Area: 93 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 323.4±5.0 cm3

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