ChemSpider 2D Image | (2R,3aS,7R,7aS,11aS,11bS)-2-[(1S,4R,4aS,8aS)-4-Acetoxy-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-5-methoxy-8,8,11a-trimethyl-5,7,7a,8,9,10,11,11a-octahydronaphtho [1',2':3,4]furo[2,3-d][1,3]dioxol-7-yl acetate | C35H50O10

(2R,3aS,7R,7aS,11aS,11bS)-2-[(1S,4R,4aS,8aS)-4-Acetoxy-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-5-methoxy-8,8,11a-trimethyl-5,7,7a,8,9,10,11,11a-octahydronaphtho [1',2':3,4]furo[2,3-d][1,3]dioxol-7-yl acetate

  • Molecular FormulaC35H50O10
  • Average mass630.766 Da
  • Monoisotopic mass630.340393 Da
  • ChemSpider ID23279271

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2R,3aS,7R,7aS,11aS,11bS)-2-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-5-methoxy-8,8,11a-trimethyl-5,7,7a,8,9,10,11,11a-octahydronaphtho[1',2':3,4]furo[2,3-d][1,3]dioxol-7-yl acetate
(2R,3aS,7R,7aS,11aS,11bS)-2-[(1S,4R,4aS,8aS)-4-Acetoxy-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-5-methoxy-8,8,11a-trimethyl-5,7,7a,8,9,10,11,11a-octahydronaphtho [1',2':3,4]furo[2,3-d][1,3]dioxol-7-yl acetate [ACD/IUPAC Name]
(2R,3aS,7R,7aS,11aS,11bS)-2-[(1S,4R,4aS,8aS)-4-Acetoxy-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalinyl]-5-methoxy-8,8,11a-trimethyl-5,7,7a,8,9,10,11,11a-octahydronaphtho [1',2':3,4]furo[2,3-d][1,3]dioxol-7-yl-acetat [German] [ACD/IUPAC Name]
1-Naphthalenecarboxaldehyde, 4-(acetyloxy)-2-[(2R,3aS,7R,7aS,11aS,11bS)-7-(acetyloxy)-5,7,7a,8,9,10,11,11a-octahydro-5-methoxy-8,8,11a-trimethyl-3aH-naphtho[1',2':3,4]furo[2,3-d]-1,3-dioxol-2-yl]-1,4, 4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,8a-trimethyl-, (1S,4R,4aS,8aS)- [ACD/Index Name]
1-naphthalenecarboxaldehyde, 4-(acetyloxy)-2-[(2R,3aS,7R,7aS,11aS,11bS)-7-(acetyloxy)-5,7,7a,8,9,10,11,11a-octahydro-5-methoxy-8,8,11a-trimethyl-3aH-naphtho[1',2':3,4]furo[2,3-d]-1,3-dioxol-2-yl]-1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,8a-trimethyl-, (1S,4R,4aS,8aS)-
Acétate de (2R,3aS,7R,7aS,11aS,11bS)-2-[(1S,4R,4aS,8aS)-4-acétoxy-1-formyl-1-hydroxy-5,5,8a-triméthyl-1,4,4a,5,6,7,8,8a-octahydro-2-naphtalényl]-5-méthoxy-8,8,11a-triméthyl-5,7,7a,8,9,10,11,11a-octahy dronaphto[1',2':3,4]furo[2,3-d][1,3]dioxol-7-yle [French] [ACD/IUPAC Name]
cinnafragrin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 680.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.2±6.0 kJ/mol
Flash Point: 205.4±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 163.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 8.13
ACD/LogD (pH 5.5): 7.62
ACD/BCF (pH 5.5): 361984.97
ACD/KOC (pH 5.5): 331500.34
ACD/LogD (pH 7.4): 7.62
ACD/BCF (pH 7.4): 361971.47
ACD/KOC (pH 7.4): 331487.97
Polar Surface Area: 127 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 503.5±5.0 cm3

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