Found 10 results

Search term: MF = 'C_{40}H_{40}O_{9}'
ChemSpider 2D Image | (3S,4aR,5S,6R,6aR,10R,10aS,10bR)-6-[(1,3,4-Cyclopentatrien-1-ylcarbonyl)oxy]-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-5,10-diyl dib enzoate | C40H40O9

(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-6-[(1,3,4-Cyclopentatrien-1-ylcarbonyl)oxy]-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-5,10-diyl dib enzoate

  • Molecular FormulaC40H40O9
  • Average mass664.740 Da
  • Monoisotopic mass664.267212 Da
  • ChemSpider ID33823714

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-6-[(1,3,4-Cyclopentatrien-1-ylcarbonyl)oxy]-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-5,10-diyl dib enzoate [ACD/IUPAC Name]
1,3,4-Cyclopentatriene-1-carboxylic acid, (3S,4a'R,5'S,6'R,6a'R,10'R,10a'S,10b'R)-5',10'-bis(benzoyloxy)-1',2',4,4'a,5,5',6',6'a,9',10',10'a,10'b-dodecahydro-4'a,6'a,7',10'b-tetramethyl-5-oxospiro[fur an-3(2H),3'-[3H]naphtho[2,1-b]pyran]-6'-yl ester [ACD/Index Name]
1207181-63-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 777.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 316.8±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 179.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 233492.94
ACD/KOC (pH 5.5): 242206.23
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 233492.94
ACD/KOC (pH 7.4): 242206.23
Polar Surface Area: 114 Å2
Polarizability: 71.1±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 509.9±5.0 cm3

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