ChemSpider 2D Image | (2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol | C42H32O9

(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol

  • Molecular FormulaC42H32O9
  • Average mass680.698 Da
  • Monoisotopic mass680.204651 Da
  • ChemSpider ID57583183

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol [German] [ACD/IUPAC Name]
(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol [ACD/IUPAC Name]
(2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphényl)-2,2'-bis(4-hydroxyphényl)-4-[(Z)-2-(4-hydroxyphényl)vinyl]-2,2',3,3'-tétrahydro-3,4'-bi-1-benzofurane-6,6'-diol [French] [ACD/IUPAC Name]
[3,4'-Bibenzofuran]-6,6'-diol, 3'-(3,5-dihydroxyphenyl)-2,2',3,3'-tetrahydro-2,2'-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-, (2S,2'R,3S,3'R)- [ACD/Index Name]
168037-22-7 [RN]
(2S,?2'R,?3S,?3'R)?-3'-?(3,?5-?dihydroxyphenyl)?-?2,?2',?3,?3'-?tetrahydro-?2,?2'-?bis(4-?hydroxyphenyl)?-?4-?[(1Z)?-?2-?(4-?hydroxyphenyl)?ethenyl]?-[3,?4'-?Bibenzofuran]?-?6,?6'-?diol? (9CI)
5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
cis-Miyabenol C

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

Density: 1.5±0.1 g/cm3
Boiling Point: 886.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.2±3.0 kJ/mol
Flash Point: 489.9±34.3 °C
Index of Refraction: 1.783
Molar Refractivity: 192.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16881.66
ACD/KOC (pH 5.5): 36941.00
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16231.11
ACD/KOC (pH 7.4): 35517.45
Polar Surface Area: 160 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 458.7±3.0 cm3

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