ChemSpider 2D Image | Methyl [(1R,2S)-2-{(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxiren-6-yl}-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-
yl]acetate | C31H38O11

Methyl [(1R,2S)-2-{(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxiren-6-yl}-2,6,6-trimethyl-5-oxo-3-cyclohexen-1- yl]acetate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID552937
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

[(1R,2S)-2-{(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-Diacétoxy-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]-3a-méthyl-7-méthylèneoctahydroindéno[1,7a-b]oxirén-6-yl}-2,6,6-triméthyl-5-oxo-3-cyclohexén-1-yl]acét ate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-acetic acid, 2-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-bis(acetyloxy)-3-[(2R)-2,5-dihydro-2-hydroxy-5-oxo-3-furanyl]octahydro-3a-methyl-7-methyleneindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-o xo-, methyl ester, (1R,2S)- [ACD/Index Name]
Methyl [(1R,2S)-2-{(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]-3a-methyl-7-methyleneoctahydroindeno[1,7a-b]oxiren-6-yl}-2,6,6-trimethyl-5-oxo-3-cyclohexen-1- yl]acetate [ACD/IUPAC Name]
Methyl-[(1R,2S)-2-{(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetoxy-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]-3a-methyl-7-methylenoctahydroindeno[1,7a-b]oxiren-6-yl}-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-y l]acetat [German] [ACD/IUPAC Name]
{2-[4,5-Diacetoxy-3-(2-hydroxy-5-oxo-2,5-dihydro-furan-3-yl)-3a-methyl-7-methylene-octahydro-1-oxa-cyclopropa[c]inden-6-yl]-2,6,6-trimethyl-5-oxo-cyclohex-3-enyl}-acetic acid methyl ester
11-epi-21-Hydroxytoonacilide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 704.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.8±6.0 kJ/mol
Flash Point: 223.4±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.68
ACD/KOC (pH 5.5): 88.41
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.13
Polar Surface Area: 155 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 440.0±5.0 cm3

Click to predict properties on the Chemicalize site






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