ChemSpider 2D Image | Stachybotrysin B | C25H34O6

Stachybotrysin B

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID78438975

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2'R,4a'S,6'R,8a'S)-7-Formyl-4-hydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-6'-yl acetate [ACD/IUPAC Name]
(2R,2'R,4a'S,6'R,8a'S)-7-Formyl-4-hydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-6'-yl-acetat [German] [ACD/IUPAC Name]
2098376-42-0 [RN]
Acétate de (2R,2'R,4a'S,6'R,8a'S)-7-formyl-4-hydroxy-6-(hydroxyméthyl)-2',5',5',8a'-tétraméthyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-6'-yle [French] [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'(2'H)-naphthalene]-7-carboxaldehyde, 6'-(acetyloxy)-3',4',4'a,5',6',7',8',8'a-octahydro-4-hydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-, (2R,2'R,4a'S,6'R,8a'S)- [ACD/Index Name]
Stachybotrysin B
[(2R,4aS,5R,6R,8aS)-7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 189.9±23.6 °C
Index of Refraction: 1.583
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2875.85
ACD/KOC (pH 5.5): 10382.20
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1701.92
ACD/KOC (pH 7.4): 6144.14
Polar Surface Area: 93 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 345.8±5.0 cm3

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