ChemSpider 2D Image | (2'R,3S)-4-[(E)-2-(3,5-Dihydroxy-4-methoxyphenyl)vinyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-3,3'-spirobi[[1]benzofuran]-2-one | C30H22O10

(2'R,3S)-4-[(E)-2-(3,5-Dihydroxy-4-methoxyphenyl)vinyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-3,3'-spirobi[[1]benzofuran]-2-one

  • Molecular FormulaC30H22O10
  • Average mass542.490 Da
  • Monoisotopic mass542.121277 Da
  • ChemSpider ID8251546

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2'R,3S)-4-[(E)-2-(3,5-Dihydroxy-4-methoxyphenyl)vinyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-3,3'-spirobi[[1]benzofuran]-2-one [ACD/IUPAC Name]
3,3'(2H,2'H)-Spirobi[benzofuran]-2-one, 4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-, (2'R,3S)- [ACD/Index Name]
(2'R,3S)-4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-3,3'-spirobi[[1]benzofuran]-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479344/
yuccaol D

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

Density: 1.7±0.1 g/cm3
Boiling Point: 890.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.9±3.0 kJ/mol
Flash Point: 300.1±27.8 °C
Index of Refraction: 1.828
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.35
ACD/KOC (pH 5.5): 662.11
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 47.58
ACD/KOC (pH 7.4): 513.52
Polar Surface Area: 166 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 115.2±5.0 dyne/cm
Molar Volume: 317.0±5.0 cm3

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