ChemSpider 2D Image | (4a'S,4b'S,5'R,7'S,8'R,8a'S)-7'-Allyl-7'-(hydroxymethyl)-4a'-methyl-3',4',4a',4b',5',6',7',8',8a',9'-decahydro-1'H-spiro[1,3-dioxolane-2,2'-phenanthrene]-5',8'-diol | C21H32O5

(4a'S,4b'S,5'R,7'S,8'R,8a'S)-7'-Allyl-7'-(hydroxymethyl)-4a'-methyl-3',4',4a',4b',5',6',7',8',8a',9'-decahydro-1'H-spiro[1,3-dioxolane-2,2'-phenanthrene]-5',8'-diol

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID62298860

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4a'S,4b'S,5'R,7'S,8'R,8a'S)-7'-Allyl-7'-(hydroxymethyl)-4a'-methyl-3',4',4a',4b',5',6',7',8',8a',9'-decahydro-1'H-spiro[1,3-dioxolane-2,2'-phenanthrene]-5',8'-diol [German] [ACD/IUPAC Name]
(4a'S,4b'S,5'R,7'S,8'R,8a'S)-7'-Allyl-7'-(hydroxymethyl)-4a'-methyl-3',4',4a',4b',5',6',7',8',8a',9'-decahydro-1'H-spiro[1,3-dioxolane-2,2'-phenanthrene]-5',8'-diol [ACD/IUPAC Name]
(4a'S,4b'S,5'R,7'S,8'R,8a'S)-7'-Allyl-7'-(hydroxyméthyl)-4a'-méthyl-3',4',4a',4b',5',6',7',8',8a',9'-décahydro-1'H-spiro[1,3-dioxolane-2,2'-phenanthrene]-5',8'-diol [French] [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,2'(1'H)-phenanthrene]-5',8'-diol, 3',4',4'a,4'b,5',6',7',8',8'a,9'-decahydro-7'-(hydroxymethyl)-4'a-methyl-7'-(2-propen-1-yl)-, (4a'S,4b'S,5'R,7'S,8'R,8a'S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 274.7±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.45
ACD/KOC (pH 5.5): 429.32
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.45
ACD/KOC (pH 7.4): 429.32
Polar Surface Area: 79 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 295.0±5.0 cm3

Click to predict properties on the Chemicalize site


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