ChemSpider 2D Image | 4-[(5aR,6S,11aR)-1,5,5a,6,11,11a-Hexahydro-8-hydroxy-9-methoxy-3,3-dimethylnaphtho[2,3-e][1,3]dioxepin-6-yl]-1,2-benzenediol | C22H26O6

4-[(5aR,6S,11aR)-1,5,5a,6,11,11a-Hexahydro-8-hydroxy-9-methoxy-3,3-dimethylnaphtho[2,3-e][1,3]dioxepin-6-yl]-1,2-benzenediol

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID33823584

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,2-Benzenediol, 4-[(5aR,6S,11aR)-1,5,5a,6,11,11a-hexahydro-8-hydroxy-9-methoxy-3,3-dimethylnaphtho[2,3-e][1,3]dioxepin-6-yl]- [ACD/Index Name]
252333-72-5 [RN]
4-[(5aR,6S,11aR)-1,5,5a,6,11,11a-Hexahydro-8-hydroxy-9-methoxy-3,3-dimethylnaphtho[2,3-e][1,3]dioxepin-6-yl]-1,2-benzenediol
4-[(5aR,6S,11aR)-8-Hydroxy-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydronaphtho[2,3-e][1,3]dioxepin-6-yl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(5aR,6S,11aR)-8-Hydroxy-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydronaphtho[2,3-e][1,3]dioxepin-6-yl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[(5aR,6S,11aR)-8-Hydroxy-9-méthoxy-3,3-diméthyl-1,5,5a,6,11,11a-hexahydronaphto[2,3-e][1,3]dioxépin-6-yl]-1,2-benzènediol [French] [ACD/IUPAC Name]
[252333-72-5] [RN]
4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-6-yl]benzene-1,2-diol
Isotaxiresinol 9,9/'-acetonide
Isotaxiresinol 9,9'-acetonide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 570.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 298.7±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.31
ACD/KOC (pH 5.5): 599.31
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.72
ACD/KOC (pH 7.4): 592.72
Polar Surface Area: 88 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 310.0±3.0 cm3

Click to predict properties on the Chemicalize site


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