ChemSpider 2D Image | 2-Methyl-2-propanyl (3aS,6R,10aR,10bR)-1-[(4-methoxybenzyl)oxy]-7,8-bis(methoxymethyl)-3a,6-dimethyl-1,3,3a,5,6,7,8,8a,9,10,10a,10b-dodecahydro-4H-benzo[de]pyrano[3,4,5-ij]isoquinoline-4-carboxylate | C33H49NO7

2-Methyl-2-propanyl (3aS,6R,10aR,10bR)-1-[(4-methoxybenzyl)oxy]-7,8-bis(methoxymethyl)-3a,6-dimethyl-1,3,3a,5,6,7,8,8a,9,10,10a,10b-dodecahydro-4H-benzo[de]pyrano[3,4,5-ij]isoquinoline-4-carboxylate

  • Molecular FormulaC33H49NO7
  • Average mass571.745 Da
  • Monoisotopic mass571.350891 Da
  • ChemSpider ID4573240

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(3aS,6R,10aR,10bR)-1-[(4-Méthoxybenzyl)oxy]-7,8-bis(méthoxyméthyl)-3a,6-diméthyl-1,3,3a,5,6,7,8,8a,9,10,10a,10b-dodécahydro-4H-benzo[de]pyrano[3,4,5-ij]isoquinoléine-4-carboxylate de 2-méthyl-2-propan yle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3aS,6R,10aR,10bR)-1-[(4-methoxybenzyl)oxy]-7,8-bis(methoxymethyl)-3a,6-dimethyl-1,3,3a,5,6,7,8,8a,9,10,10a,10b-dodecahydro-4H-benzo[de]pyrano[3,4,5-ij]isoquinoline-4-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3aS,6R,10aR,10bR)-1-[(4-methoxybenzyl)oxy]-7,8-bis(methoxymethyl)-3a,6-dimethyl-1,3,3a,5,6,7,8,8a,9,10,10a,10b-dodecahydro-4H-benzo[de]pyrano[3,4,5-ij]isochinolin-4-carboxylat [German] [ACD/IUPAC Name]
4H-Benzo[de]pyrano[3,4,5-ij]isoquinoline-4-carboxylic acid, 1,3,3a,5,6,7,8,8a,9,10,10a,10b-dodecahydro-7,8-bis(methoxymethyl)-1-[(4-methoxyphenyl)methoxy]-3a,6-dimethyl-, 1,1-dimethylethyl ester, (3aS ,6R,10aR,10bR)- [ACD/Index Name]

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

CMLD1_000326 [DBID]
NCGC00074653-01 [DBID]
UPCMLD00CCLH1-043 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.2±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 157.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12150.81
ACD/KOC (pH 5.5): 29197.74
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12150.81
ACD/KOC (pH 7.4): 29197.74
Polar Surface Area: 76 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 490.8±5.0 cm3

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