ChemSpider 2D Image | (1R,2S,3S,6S,7R,8S,9S,13S)-3,6-Dihydroxy-8-(isobutyryloxy)-2,6,7-trimethyl-10-methylene-11-oxo-12-oxatricyclo[7.3.1.0~2,7~]tridec-13-yl (2E)-2-methyl-2-butenoate | C25H36O8

(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-Dihydroxy-8-(isobutyryloxy)-2,6,7-trimethyl-10-methylene-11-oxo-12-oxatricyclo[7.3.1.02,7]tridec-13-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC25H36O8
  • Average mass464.548 Da
  • Monoisotopic mass464.241028 Da
  • ChemSpider ID84487558

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-Dihydroxy-8-(isobutyryloxy)-2,6,7-trimethyl-10-methylen-11-oxo-12-oxatricyclo[7.3.1.02,7]tridec-13-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-Dihydroxy-8-(isobutyryloxy)-2,6,7-trimethyl-10-methylene-11-oxo-12-oxatricyclo[7.3.1.02,7]tridec-13-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-8-(isobutyryloxy)-2,6,7-triméthyl-10-méthylène-11-oxo-12-oxatricyclo[7.3.1.02,7]tridéc-13-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1R,5S,6S,6aR,7S,10S,10aS,11S)-decahydro-7,10-dihydroxy-6a,7,10a-trimethyl-4-methylene-6-(2-methyl-1-oxopropoxy)-3-oxo-1,5-methano-1H-2-benzoxocin-11-yl ester, (2E)- [ACD/Index Name]
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6,7-trimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
950766-69-5 [RN]
CID 146116175
wedelolide A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 188.9±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 357.84
ACD/KOC (pH 5.5): 2341.71
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 357.84
ACD/KOC (pH 7.4): 2341.71
Polar Surface Area: 119 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 378.6±5.0 cm3

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