ChemSpider 2D Image | (2S,3R,4S,6S)-3,4,4'-Trihydroxy-6-(hydroxymethyl)-6'-[(4E,6E,9Z)-3-hydroxy-2,6,8,10,12-pentamethyl-4,6,9-octadecatrien-2-yl]-3,4,5,6-tetrahydro-2H,2'H-2,3'-bipyran-2'-one | C34H54O8

(2S,3R,4S,6S)-3,4,4'-Trihydroxy-6-(hydroxymethyl)-6'-[(4E,6E,9Z)-3-hydroxy-2,6,8,10,12-pentamethyl-4,6,9-octadecatrien-2-yl]-3,4,5,6-tetrahydro-2H,2'H-2,3'-bipyran-2'-one

  • Molecular FormulaC34H54O8
  • Average mass590.788 Da
  • Monoisotopic mass590.381897 Da
  • ChemSpider ID24647360

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 7 defined stereocentres

More details:

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(2S,3R,4S,6S)-3,4,4'-Trihydroxy-6-(hydroxymethyl)-6'-[(4E,6E,9Z)-3-hydroxy-2,6,8,10,12-pentamethyl-4,6,9-octadecatrien-2-yl]-3,4,5,6-tetrahydro-2H,2'H-2,3'-bipyran-2'-on [German] [ACD/IUPAC Name]
(2S,3R,4S,6S)-3,4,4'-Trihydroxy-6-(hydroxymethyl)-6'-[(4E,6E,9Z)-3-hydroxy-2,6,8,10,12-pentamethyl-4,6,9-octadecatrien-2-yl]-3,4,5,6-tetrahydro-2H,2'H-2,3'-bipyran-2'-one [ACD/IUPAC Name]
(2S,3R,4S,6S)-3,4,4'-Trihydroxy-6-(hydroxyméthyl)-6'-[(4E,6E,9Z)-3-hydroxy-2,6,8,10,12-pentaméthyl-4,6,9-octadécatrién-2-yl]-3,4,5,6-tétrahydro-2H,2'H-2,3'-bipyran-2'-one [French] [ACD/IUPAC Name]
deoxyneofusapyrone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 750.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 229.1±26.4 °C
Index of Refraction: 1.556
Molar Refractivity: 165.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 6218.04
ACD/KOC (pH 5.5): 12727.30
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 116.45
ACD/KOC (pH 7.4): 238.35
Polar Surface Area: 137 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 514.2±3.0 cm3

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