ChemSpider 2D Image | (2S,3R,4S,6S)-3,4,4'-Trihydroxy-6-(hydroxymethyl)-6'-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyl-4,6,9-octadecatrien-2-yl]-3,4,5,6-tetrahydro-2H,2'H-2,3'-bipyran-2'-one | C33H52O8

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

  • Molecular FormulaC33H52O8
  • Average mass576.761 Da
  • Monoisotopic mass576.366211 Da
  • ChemSpider ID24643795

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(2S,3R,4S,6S)-3,4,4'-Trihydroxy-6-(hydroxymethyl)-6'-[(4E,6E,9Z)-3-hydroxy-6,8,10,12-tetramethyl-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-6,8,10,12-tetramethyl-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-6,8,10,12-tétraméthyl-4,6,9-octadécatrién-2-yl]-3,4,5,6-tétrahydro-2H,2'H-2,3'-bipyran-2'-one [French] [ACD/IUPAC Name]
7-desmethyldeoxyneofusapyrone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 747.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.3±6.0 kJ/mol
Flash Point: 230.3±26.4 °C
Index of Refraction: 1.556
Molar Refractivity: 160.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 2246.18
ACD/KOC (pH 5.5): 5892.34
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 40.39
ACD/KOC (pH 7.4): 105.96
Polar Surface Area: 137 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 500.1±3.0 cm3

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