ChemSpider 2D Image | Methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3,3a-diphenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxyl ate | C33H36O12

Methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3,3a-diphenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxyl ate

  • Molecular FormulaC33H36O12
  • Average mass624.632 Da
  • Monoisotopic mass624.220703 Da
  • ChemSpider ID28524310

  • 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-[(1S)-1,2-Dihydroxyéthyl]-3-méthoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-méthoxy-3,3a-diphényl-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-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-2,3,3a,8b-tetrahydro-1,8b-dihydroxy-8-methoxy-3,3a-diphenyl-, methyl ester, ( 1R,2R,3S,3aR,8bS)- [ACD/Index Name]
Methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3,3a-diphenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxyl ate [ACD/IUPAC Name]
Methyl-(1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3,3a-diphenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxyl at [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: 780.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 248.6±26.4 °C
Index of Refraction: 1.659
Molar Refractivity: 157.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.48
ACD/KOC (pH 5.5): 382.65
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.48
ACD/KOC (pH 7.4): 382.63
Polar Surface Area: 163 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 427.8±5.0 cm3

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