ChemSpider 2D Image | (1S,2R,3S,4S,5R)-5-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-2,4-dihydroxy-2-methyl-1,3-cyclohexanediyl (2Z,2'Z)bis(2-methyl-2-butenoate) | C30H44O9

(1S,2R,3S,4S,5R)-5-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-2,4-dihydroxy-2-methyl-1,3-cyclohexanediyl (2Z,2'Z)bis(2-methyl-2-butenoate)

  • Molecular FormulaC30H44O9
  • Average mass548.665 Da
  • Monoisotopic mass548.298523 Da
  • ChemSpider ID9708841

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S,2R,3S,4S,5R)-5-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-2,4-dihydroxy-2-methyl-1,3-cyclohexandiyl-(2Z,2'Z)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(1S,2R,3S,4S,5R)-5-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-2,4-dihydroxy-2-methyl-1,3-cyclohexanediyl (2Z,2'Z)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
(2Z,2'Z)Bis(2-méthyl-2-buténoate) de (1S,2R,3S,4S,5R)-5-[4-(3,3-diméthyl-2-oxiranyl)-3-{[(2Z)-2-méthyl-2-butenoyl]oxy}-1-butén-2-yl]-2,4-dihydroxy-2-méthyl-1,3-cyclohexanediyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S,2R,3S,4S,5R)-5-[3-(3,3-dimethyloxiranyl)-1-methylene-2-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]propyl]-2,4-dihydroxy-2-methyl-1,3-cyclohexanediyl ester, (2Z,2'Z)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500647/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 187.2±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3234.64
ACD/KOC (pH 5.5): 11322.12
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3234.62
ACD/KOC (pH 7.4): 11322.06
Polar Surface Area: 132 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 469.7±5.0 cm3

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