ChemSpider 2D Image | (2S,3S)-3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-isopropyl-9,9-dimethyl-2,3-dihydro-7H-benzo[4',5']cyclohepta[1',2':5,6]benzo[1,2-b][1,4]dioxine-7,10(9H)-dione | C30H30O7

(2S,3S)-3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-isopropyl-9,9-dimethyl-2,3-dihydro-7H-benzo[4',5']cyclohepta[1',2':5,6]benzo[1,2-b][1,4]dioxine-7,10(9H)-dione

  • Molecular FormulaC30H30O7
  • Average mass502.555 Da
  • Monoisotopic mass502.199158 Da
  • ChemSpider ID8250311

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-isopropyl-9,9-dimethyl-2,3-dihydro-7H-benzo[4',5']cyclohepta[1',2':5,6]benzo[1,2-b][1,4]dioxin-7,10(9H)-dion [German] [ACD/IUPAC Name]
(2S,3S)-3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-isopropyl-9,9-dimethyl-2,3-dihydro-7H-benzo[4',5']cyclohepta[1',2':5,6]benzo[1,2-b][1,4]dioxine-7,10(9H)-dione [ACD/IUPAC Name]
(2S,3S)-3-(4-Hydroxy-3-méthoxyphényl)-2-(hydroxyméthyl)-5-isopropyl-9,9-diméthyl-2,3-dihydro-7H-benzo[4',5']cyclohepta[1',2':5,6]benzo[1,2-b][1,4]dioxine-7,10(9H)-dione [French] [ACD/IUPAC Name]
7H-Benzo[4',5']cyclohepta[1',2':5,6]benzo[1,2-b]-1,4-dioxin-7,10(9H)-dione, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9,9-dimethyl-5-(1-methylethyl)-, (2S,3S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485660/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 768.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 256.0±26.4 °C
Index of Refraction: 1.654
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 239.81
ACD/KOC (pH 5.5): 1758.35
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.56
ACD/KOC (pH 7.4): 1749.22
Polar Surface Area: 102 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 371.9±5.0 cm3

Click to predict properties on the Chemicalize site


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