ChemSpider 2D Image | (1R,2S,3R,4S,5S,6S)-3-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptane-2,4-diyl (2Z,2'Z)bis(2-methyl-2-butenoate) | C30H42O9

(1R,2S,3R,4S,5S,6S)-3-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptane-2,4-diyl (2Z,2'Z)bis(2-methyl-2-butenoate)

  • Molecular FormulaC30H42O9
  • Average mass546.649 Da
  • Monoisotopic mass546.282898 Da
  • ChemSpider ID23328190

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1R,2S,3R,4S,5S,6S)-3-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-2,4-diyl-(2Z,2'Z)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(1R,2S,3R,4S,5S,6S)-3-[4-(3,3-Dimethyl-2-oxiranyl)-3-{[(2Z)-2-methyl-2-butenoyl]oxy}-1-buten-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptane-2,4-diyl (2Z,2'Z)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
(2Z,2'Z)Bis(2-méthyl-2-buténoate) de (1R,2S,3R,4S,5S,6S)-3-[4-(3,3-diméthyl-2-oxiranyl)-3-{[(2Z)-2-méthyl-2-butenoyl]oxy}-1-butén-2-yl]-5-hydroxy-6-méthyl-7-oxabicyclo[4.1.0]heptane-2,4-diyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1R,2S,3R,4S,5S,6S)-3-[3-(3,3-dimethyloxiranyl)-1-methylene-2-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]propyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptane-2,4-diyl ester, ( 2Z,2'Z)- [ACD/Index Name]
(1R,2S,3R,4S,5S,6S)-3-[4-(3,3-dimethyloxiran-2-yl)-3-{[(2Z)-2-methylbut-2-enoyl]oxy}but-1-en-2-yl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptane-2,4-diyl (2Z,2'Z)bis(2-methylbut-2-enoate)
1β,5α,8-trisangeloyloxy-3β,4β,10,11,-bisepoxybisabol-7(14)-2β-ol
2-butenoic acid, 2-methyl-, (1R,2S,3R,4S,5S,6S)-3-[3-(3,3-dimethyloxiranyl)-1-methylene-2-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]propyl]-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptane-2,4-diyl ester, (2Z,2'Z)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL459632/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 192.6±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2994.67
ACD/KOC (pH 5.5): 10714.34
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2994.66
ACD/KOC (pH 7.4): 10714.29
Polar Surface Area: 124 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 460.3±5.0 cm3

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