ChemSpider 2D Image | (1'R,2'R,3R,3aS,4'R,5R,8S,8'S,8aS,9aS,12'S,15'S)-8-Hydroxy-2',5,8a,11'-tetramethyl-7'-methylene-2,6'-dioxo-3a,5,6,7,8,8a,9,9a-octahydrospiro[naphtho[2,3-b]furan-3,13'-[5]oxatetracyclo[10.2.1.0~1,10~.0 ~4,8~]pentadec[10]en]-15'-yl acetate | C32H40O7

(1'R,2'R,3R,3aS,4'R,5R,8S,8'S,8aS,9aS,12'S,15'S)-8-Hydroxy-2',5,8a,11'-tetramethyl-7'-methylene-2,6'-dioxo-3a,5,6,7,8,8a,9,9a-octahydrospiro[naphtho[2,3-b]furan-3,13'-[5]oxatetracyclo[10.2.1.01,10.0 4,8]pentadec[10]en]-15'-yl acetate

  • Molecular FormulaC32H40O7
  • Average mass536.656 Da
  • Monoisotopic mass536.277405 Da
  • ChemSpider ID24687835

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1'R,2'R,3R,3aS,4'R,5R,8S,8'S,8aS,9aS,12'S,15'S)-8-Hydroxy-2',5,8a,11'-tetramethyl-7'-methylene-2,6'-dioxo-3a,5,6,7,8,8a,9,9a-octahydrospiro[naphtho[2,3-b]furan-3,13'-[5]oxatetracyclo[10.2.1.01,10.0 4,8]pentadec[10]en]-15'-yl acetate [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453558/
JAPONICONE A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.7±6.0 kJ/mol
Flash Point: 237.0±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 882.59
ACD/KOC (pH 5.5): 4468.63
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 882.59
ACD/KOC (pH 7.4): 4468.63
Polar Surface Area: 99 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 413.7±5.0 cm3

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