ChemSpider 2D Image | Iriomoteolide 1a | C29H46O7

Iriomoteolide 1a

  • Molecular FormulaC29H46O7
  • Average mass506.671 Da
  • Monoisotopic mass506.324341 Da
  • ChemSpider ID17627054

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-Trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylen-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-on [German] [ACD/IUPAC Name]
(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-Trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one [ACD/IUPAC Name]
(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-Trihydroxy-7-[(2S,3S)-3-hydroxy-2-méthylbutyl]-2,6,11,12-tétraméthyl-19-méthylène-8,21-dioxabicyclo[15.3.1]hénicosa-3,10,14-trién-9-one [French] [ACD/IUPAC Name]
(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
8,21-Dioxabicyclo[15.3.1]heneicosa-3,10,14-trien-9-one, 1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylene-, (1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)- [ACD/Index Name]
Iriomoteolide 1a
iriomoteolide-1a

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

Density: 1.1±0.1 g/cm3
Boiling Point: 676.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±6.0 kJ/mol
Flash Point: 214.0±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.89
ACD/KOC (pH 5.5): 1219.91
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.89
ACD/KOC (pH 7.4): 1219.88
Polar Surface Area: 116 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 443.6±5.0 cm3

Click to predict properties on the Chemicalize site


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