ChemSpider 2D Image | Methyl (1R,2R,3S,3aR,8bS)-6-{[(2S,3R,6R)-6-{(1R)-1,2-bis[(4-bromobenzoyl)oxy]ethyl}-3-methoxy-1,4-dioxan-2-yl]oxy}-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[ b]cyclopenta[d]furan-2-carboxylate | C48H44Br2O15

Methyl (1R,2R,3S,3aR,8bS)-6-{[(2S,3R,6R)-6-{(1R)-1,2-bis[(4-bromobenzoyl)oxy]ethyl}-3-methoxy-1,4-dioxan-2-yl]oxy}-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[ b]cyclopenta[d]furan-2-carboxylate

  • Molecular FormulaC48H44Br2O15
  • Average mass1020.662 Da
  • Monoisotopic mass1018.104675 Da
  • ChemSpider ID9666417

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,2R,3S,3aR,8bS)-6-{[(2S,3R,6R)-6-{(1R)-1,2-Bis[(4-bromobenzoyl)oxy]éthyl}-3-méthoxy-1,4-dioxan-2-yl]oxy}-1,8b-dihydroxy-8-méthoxy-3a-(4-méthoxyphényl)-3-phényl-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclo penta[d]furane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-2-carboxylic acid, 6-[[(2S,3R,6R)-6-[(1R)-1,2-bis[(4-bromobenzoyl)oxy]ethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-2,3,3a,8b-tetrahydro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphe nyl)-3-phenyl-, methyl ester, (1R,2R,3S,3aR,8bS)- [ACD/Index Name]
Methyl (1R,2R,3S,3aR,8bS)-6-{[(2S,3R,6R)-6-{(1R)-1,2-bis[(4-bromobenzoyl)oxy]ethyl}-3-methoxy-1,4-dioxan-2-yl]oxy}-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[ b]cyclopenta[d]furan-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,3S,3aR,8bS)-6-{[(2S,3R,6R)-6-{(1R)-1,2-bis[(4-brombenzoyl)oxy]ethyl}-3-methoxy-1,4-dioxan-2-yl]oxy}-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b ]cyclopenta[d]furan-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 981.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.8±3.0 kJ/mol
Flash Point: 547.2±34.3 °C
Index of Refraction: 1.680
Molar Refractivity: 238.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 9.67
ACD/LogD (pH 5.5): 8.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 694645.19
ACD/LogD (pH 7.4): 8.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 694595.63
Polar Surface Area: 184 Å2
Polarizability: 94.7±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 632.5±5.0 cm3

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