ChemSpider 2D Image | (3E,5R,6R,7R)-2a-[Methoxy(oxo)acetyl]-3-(2-methoxy-2-oxoethylidene)-5,6-dimethyl-2a,3,4,5,6,7-hexahydro-2H-1,9,11-trioxacycloocta[cd]-as-indacen-7-yl (2Z)-2-methyl-2-butenoate | C27H30O10

(3E,5R,6R,7R)-2a-[Methoxy(oxo)acetyl]-3-(2-methoxy-2-oxoethylidene)-5,6-dimethyl-2a,3,4,5,6,7-hexahydro-2H-1,9,11-trioxacycloocta[cd]-as-indacen-7-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC27H30O10
  • Average mass514.521 Da
  • Monoisotopic mass514.183899 Da
  • ChemSpider ID24718556

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3E,5R,6R,7R)-2a-[Methoxy(oxo)acetyl]-3-(2-methoxy-2-oxoethylidene)-5,6-dimethyl-2a,3,4,5,6,7-hexahydro-2H-1,9,11-trioxacycloocta[cd]-as-indacen-7-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
2H-1,9,11-Trioxacyclooct[cd]-as-indacene-2a(3H)-acetic acid, 4,5,6,7-tetrahydro-3-(2-methoxy-2-oxoethylidene)-5,6-dimethyl-7-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-α-oxo-, methyl ester, (3E,5R,6R ,7R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519496/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 254.2±30.2 °C
Index of Refraction: 1.577
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 502.29
ACD/KOC (pH 5.5): 2984.99
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.29
ACD/KOC (pH 7.4): 2984.99
Polar Surface Area: 124 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 386.4±5.0 cm3

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