ChemSpider 2D Image | Methyl (1R,2R,3S,3aR,8bS)-6-({(2R,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-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 | C34H38O13

Methyl (1R,2R,3S,3aR,8bS)-6-({(2R,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-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 FormulaC34H38O13
  • Average mass654.658 Da
  • Monoisotopic mass654.231262 Da
  • ChemSpider ID28524311

  • 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-({(2R,3S,6R)-6-[(1S)-1,2-Dihydroxyéthyl]-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]cyclopenta[d]furane- 2-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-2-carboxylic acid, 6-[[(2R,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-2,3,3a,8b-tetrahydro-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-, methyl ester, (1R,2R,3S,3aR,8bS)- [ACD/Index Name]
Methyl (1R,2R,3S,3aR,8bS)-6-({(2R,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-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-({(2R,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-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: 1.5±0.1 g/cm3
Boiling Point: 800.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 252.4±27.8 °C
Index of Refraction: 1.652
Molar Refractivity: 164.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.32
ACD/KOC (pH 5.5): 351.77
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.32
ACD/KOC (pH 7.4): 351.74
Polar Surface Area: 172 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 449.2±5.0 cm3

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