ChemSpider 2D Image | 7-{[(2E)-2-(Hydroxymethyl)-2-butenoyl]oxy}-9-methyl-3-methylene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2E)-2-(acetoxymethyl)-2-butenoate | C27H32O10

7-{[(2E)-2-(Hydroxymethyl)-2-butenoyl]oxy}-9-methyl-3-methylene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2E)-2-(acetoxymethyl)-2-butenoate

  • Molecular FormulaC27H32O10
  • Average mass516.537 Da
  • Monoisotopic mass516.199524 Da
  • ChemSpider ID4572328

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Butenoic acid, 2-[(acetyloxy)methyl]-, 3,3a,4,5,6a,7,9a,9b-octahydro-7-[[(2E)-2-(hydroxymethyl)-1-oxo-2-buten-1-yl]oxy]-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2'-oxiran]-4-yl este r, (2E)- [ACD/Index Name]
7-{[(2E)-2-(Hydroxymethyl)-2-butenoyl]oxy}-9-methyl-3-methylene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2E)-2-(acetoxymethyl)-2-butenoate [ACD/IUPAC Name]
7-{[(2E)-2-(Hydroxymethyl)but-2-enoyl]oxy}-9-methyl-3-methylene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl (2E)-2-[(acetyloxy)methyl]but-2-enoate
Spicatin

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

AIDS012276 [DBID]
AIDS-012276 [DBID]
NSC165260 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 225.4±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.93
ACD/KOC (pH 5.5): 433.73
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.93
ACD/KOC (pH 7.4): 433.73
Polar Surface Area: 138 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 389.0±5.0 cm3

Click to predict properties on the Chemicalize site


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