ChemSpider 2D Image | [(1R,1'S,2R,3R,6'R,7'R,9'S)-2-Formyl-7'-hydroxy-3-methyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0~1,6~]dodecan]-3-yl]methyl acetate | C22H28O7

[(1R,1'S,2R,3R,6'R,7'R,9'S)-2-Formyl-7'-hydroxy-3-methyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-3-yl]methyl acetate

  • Molecular FormulaC22H28O7
  • Average mass404.453 Da
  • Monoisotopic mass404.183502 Da
  • ChemSpider ID23311668

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1R,1'S,2R,3R,6'R,7'R,9'S)-2-Formyl-7'-hydroxy-3-methyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-3-yl]methyl acetate [ACD/IUPAC Name]
[(1R,2R,3R,4a'R,5'R,7'S,9a'S)-2-formyl-5'-hydroxy-3-methyl-8'-methylidene-1',9'-dioxohexahydrospiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl]methyl acetate
TRICHORABDAL B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 212.9±25.0 °C
Index of Refraction: 1.563
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.80
ACD/KOC (pH 5.5): 203.58
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.80
ACD/KOC (pH 7.4): 203.58
Polar Surface Area: 107 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 310.8±5.0 cm3

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