ChemSpider 2D Image | N-{4-[(4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1,3-dioxan-2-yl]benzyl}-1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxamide | C35H29N5O8S

N-{4-[(4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1,3-dioxan-2-yl]benzyl}-1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxamide

  • Molecular FormulaC35H29N5O8S
  • Average mass679.698 Da
  • Monoisotopic mass679.173706 Da
  • ChemSpider ID5111868

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

5-Isobenzofurancarboxamide, 1,3-dihydro-N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]thio]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo- [ACD/Index Name]
N-{4-[(4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1,3-dioxan-2-yl]benzyl}-1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxamid [German] [ACD/IUPAC Name]
N-{4-[(4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-({[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1,3-dioxan-2-yl]benzyl}-1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxamide [ACD/IUPAC Name]
N-{4-[(4R,6S)-4-[4-(Hydroxyméthyl)phényl]-6-({[1-(4-hydroxyphényl)-1H-tétrazol-5-yl]sulfanyl}méthyl)-1,3-dioxan-2-yl]benzyl}-1,3-dioxo-1,3-dihydro-2-benzofurane-5-carboxamide [French] [ACD/IUPAC Name]

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

DIOX1_000258 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.734
Molar Refractivity: 178.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.17
ACD/KOC (pH 5.5): 1158.86
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 99.11
ACD/KOC (pH 7.4): 856.01
Polar Surface Area: 200 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 66.5±7.0 dyne/cm
Molar Volume: 444.9±7.0 cm3

Click to predict properties on the Chemicalize site


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