ChemSpider 2D Image | Dimethyl (2aR,3S,4S,5S,7aS,8S,10R,10aS,10bR)-3,8-dihydroxy-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-methyl-10-{[(2E)-2-methyl-2-buten oyl]oxy}octahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate | C33H42O14

Dimethyl (2aR,3S,4S,5S,7aS,8S,10R,10aS,10bR)-3,8-dihydroxy-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-methyl-10-{[(2E)-2-methyl-2-buten oyl]oxy}octahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate

  • Molecular FormulaC33H42O14
  • Average mass662.678 Da
  • Monoisotopic mass662.257446 Da
  • ChemSpider ID95636417

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(2aR,3S,4S,5S,7aS,8S,10R,10aS,10bR)-3,8-Dihydroxy-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-méthyl-10-{[(2E)-2-méthyl-2-butenoyl]oxy}o ctahydro-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-dihydroxy-4-methyl-10-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-4-[(1aR,2S,3aS,6aS,7S,7aS)-3a,6a,7,7a-tetrahydro-6a-hydro xy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-, dimethyl ester, (2aR,3S,4S,5S,7aS,8S,10R,10aS,10bR)- [ACD/Index Name]
Dimethyl (2aR,3S,4S,5S,7aS,8S,10R,10aS,10bR)-3,8-dihydroxy-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-methyl-10-{[(2E)-2-methyl-2-buten ; oyl]oxy}octahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(2aR,3S,4S,5S,7aS,8S,10R,10aS,10bR)-3,8-dihydroxy-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-methyl-10-{[(2E)-2-methyl-2-buten ; oyl]oxy}octahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 780.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.5±6.0 kJ/mol
Flash Point: 246.6±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 156.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.39
ACD/KOC (pH 5.5): 83.45
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 83.45
Polar Surface Area: 189 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 441.8±5.0 cm3

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