ChemSpider 2D Image | (1R,2S,3aR,3a'R,5S,7aS,7a'R)-2,5-Dihydroxy-3a',4,4,7a,7a'-pentamethyl-1'-[(2R)-6-methyl-5-hepten-2-yl]tetradecahydro-1,5'-spirobi[inden]-4'(1'H)-one | C30H50O3

(1R,2S,3aR,3a'R,5S,7aS,7a'R)-2,5-Dihydroxy-3a',4,4,7a,7a'-pentamethyl-1'-[(2R)-6-methyl-5-hepten-2-yl]tetradecahydro-1,5'-spirobi[inden]-4'(1'H)-one

  • Molecular FormulaC30H50O3
  • Average mass458.716 Da
  • Monoisotopic mass458.376007 Da
  • ChemSpider ID28288049

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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(1R,2S,3aR,3a'R,5S,7aS,7a'R)-2,5-Dihydroxy-3a',4,4,7a,7a'-pentamethyl-1'-[(2R)-6-methyl-5-hepten-2-yl]tetradecahydro-1,5'-spirobi[inden]-4'(1'H)-on [German] [ACD/IUPAC Name]
(1R,2S,3aR,3a'R,5S,7aS,7a'R)-2,5-Dihydroxy-3a',4,4,7a,7a'-pentamethyl-1'-[(2R)-6-methyl-5-hepten-2-yl]tetradecahydro-1,5'-spirobi[inden]-4'(1'H)-one [ACD/IUPAC Name]
(1R,2S,3aR,3a'R,5S,7aS,7a'R)-2,5-Dihydroxy-3a',4,4,7a,7a'-pentaméthyl-1'-[(2R)-6-méthyl-5-heptén-2-yl]tétradécahydro-1,5'-spirobi[inden]-4'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[1H-indene-1,5'-[5H]inden]-4'(1'H)-one, 1'-[(1R)-1,5-dimethyl-4-hexen-1-yl]tetradecahydro-2,5-dihydroxy-3'a,4,4,7a,7'a-pentamethyl-, (1R,2S,3aR,3a'R,5S,7aS,7a'R)- [ACD/Index Name]
spiroinonotsuoxodiol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 552.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.7±6.0 kJ/mol
Flash Point: 301.9±26.6 °C
Index of Refraction: 1.537
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88590.91
ACD/KOC (pH 5.5): 121037.67
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88590.91
ACD/KOC (pH 7.4): 121037.67
Polar Surface Area: 58 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 433.9±5.0 cm3

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