ChemSpider 2D Image | Dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-3,8,10-trihydroxy-4-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0~2,6~.0~9,11~]dodec-3-en-9-yl]-4-methyloctahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate | C28H36O13

Dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-3,8,10-trihydroxy-4-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-4-methyloctahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate

  • Molecular FormulaC28H36O13
  • Average mass580.578 Da
  • Monoisotopic mass580.215576 Da
  • ChemSpider ID10374961
  • defined stereocentres - 16 of 16 defined stereocentres


More details:






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

(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-3,8,10-Trihydroxy-4-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-méthyl-5,7,10-trioxatétracyclo[6.3.1.02,6.09,11]dodéc-3-én-9-yl]-4-méthyloctahydro-1H-furo[3',4':4,4a
 ]naphto[1,8-bc]furane-5,10a(8H)-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1H,7H-Naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylic acid, octahydro-3,8,10-trihydroxy-4-methyl-4-[(1aR,2S,3aS,6aS,7S,7aS)-3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxir eno[e]oxepin-1a(2H)-yl]-, dimethyl ester, (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)- [ACD/Index Name]
1H,7H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylic acid, octahydro-3,8,10-trihydroxy-4-methyl-4-[(1aR,2S,3aS,6aS,7S,7aS)-3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-, dimethyl ester, (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-
Dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-3,8,10-trihydroxy-4-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-4-methyloctahydro-1H-furo[3 ',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate [ACD/IUPAC Name]
Dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-3,8,10-trihydroxy-4-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-4-methyloctahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate
Dimethyl-(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-3,8,10-trihydroxy-4-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-4-methyloctahydro-1H-furo[3 ',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylat [German] [ACD/IUPAC Name]
Azadirachtol
dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-3,8,10-trihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyloctahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 764.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.9±6.0 kJ/mol
Flash Point: 253.0±26.4 °C
Index of Refraction: 1.658
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.91
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.91
Polar Surface Area: 183 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 363.0±5.0 cm3

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