ChemSpider 2D Image | (3aR,5S,7R,7aR)-5'-Oxo-2,2,2',2'-tetrapropyltetrahydro-4H-spiro[1,3-benzodioxole-5,4'-[1,3]dioxolan]-7-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate | C30H42O9

(3aR,5S,7R,7aR)-5'-Oxo-2,2,2',2'-tetrapropyltetrahydro-4H-spiro[1,3-benzodioxole-5,4'-[1,3]dioxolan]-7-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate

  • Molecular FormulaC30H42O9
  • Average mass546.649 Da
  • Monoisotopic mass546.282898 Da
  • ChemSpider ID23344264

  • 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

(3aR,5S,7R,7aR)-5'-Oxo-2,2,2',2'-tetrapropyltetrahydro-4H-spiro[1,3-benzodioxole-5,4'-[1,3]dioxolan]-7-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (3aR,5S,7R,7aR)-tetrahydro-5'-oxo-2,2,2',2'-tetrapropylspiro[1,3-benzodioxole-5(4H),4'-[1,3]dioxolan]-7-yl ester, (2E)- [ACD/Index Name]
(3aR,5S,7R,7aR)-5'-oxo-2,2,2',2'-tetrapropyltetrahydro-4H-spiro[1,3-benzodioxole-5,4'-[1,3]dioxolan]-7-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
1,7-(4-Heptanone) 3,4-(4-Heptanone)-chlorogenic Acid Diketal
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511429/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 676.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 214.3±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 143.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11158.32
ACD/KOC (pH 5.5): 27468.18
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10947.23
ACD/KOC (pH 7.4): 26948.54
Polar Surface Area: 121 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 438.3±5.0 cm3

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