ChemSpider 2D Image | thyl-, (1aR,3S,3aS,5aR,6aS,9aS,11aR,13aS,13bS)- | C29H40O8

thyl-, (1aR,3S,3aS,5aR,6aS,9aS,11aR,13aS,13bS)-

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID20117631

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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(1aR,3S,3aS,5aR,6aS,9aS,11aR,13aS,13bS)-5a-Hydroxy-3-{(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-3a,11,11-trimethyltetradecahydro-6H,8H-furo[3,2-b]oxireno[3',3a']inden o[4',5':5,6]cyclohepta[1,2-c]furan-8-on [German] [ACD/IUPAC Name]
(1aR,3S,3aS,5aR,6aS,9aS,11aR,13aS,13bS)-5a-Hydroxy-3-{(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-3a,11,11-trimethyltetradecahydro-6H,8H-furo[3,2-b]oxireno[3',3a']inden o[4',5':5,6]cyclohepta[1,2-c]furan-8-one [ACD/IUPAC Name]
(1aR,3S,3aS,5aR,6aS,9aS,11aR,13aS,13bS)-5a-Hydroxy-3-{(1R,2R)-1-hydroxy-1-[(2R)-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]-2-propanyl}-3a,11,11-triméthyltétradécahydro-6H,8H-furo[3,2-b]oxiréno[3',3a']indén o[4',5':5,6]cyclohepta[1,2-c]furan-8-one [French] [ACD/IUPAC Name]
6H,8H-Furo[3,2-b]oxireno[3',3a']indeno[4',5':5,6]cyclohepta[1,2-c]furan-8-one, 3-[(1R,2R)-2-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-2-hydroxy-1-methylethyl]tetradecahydro-5a-hydroxy-3a,11,11-trime
6H,8H-Furo[3,2-b]oxireno[3',3a']indeno[4',5':5,6]cyclohepta[1,2-c]furan-8-one, 3-[(1R,2R)-2-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-2-hydroxy-1-methylethyl]tetradecahydro-5a-hydroxy-3a,11,11-trime thyl-, (1aR,3S,3aS,5aR,6aS,9aS,11aR,13aS,13bS)- [ACD/Index Name]
thyl-, (1aR,3S,3aS,5aR,6aS,9aS,11aR,13aS,13bS)-
micrandilactone B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.7±6.0 kJ/mol
Flash Point: 241.4±26.4 °C
Index of Refraction: 1.603
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 80.13
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 80.13
Polar Surface Area: 115 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 383.9±5.0 cm3

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