ChemSpider 2D Image | (5S)-3-[(E)-{(1R,7aR)-1-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}methyl]-1,3,4,5,6,7-hexahydro-2-benzothiophene-5-ol 2,2-dioxide | C28H44O3S

(5S)-3-[(E)-{(1R,7aR)-1-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}methyl]-1,3,4,5,6,7-hexahydro-2-benzothiophene-5-ol 2,2-dioxide

  • Molecular FormulaC28H44O3S
  • Average mass460.712 Da
  • Monoisotopic mass460.301117 Da
  • ChemSpider ID23954955

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(5S) 2,2-Dioxyde de 3-[(E)-{(1R,7aR)-1-[(2R,3E,5R)-5,6-diméthyl-3-heptén-2-yl]-7a-méthyloctahydro-4H-indén-4-ylidène}méthyl]-1,3,4,5,6,7-hexahydro-2-benzothiophène-5-ol [French] [ACD/IUPAC Name]
(5S)-3-[(E)-{(1R,7aR)-1-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-yliden}methyl]-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol-2,2-dioxid [German] [ACD/IUPAC Name]
(5S)-3-[(E)-{(1R,7aR)-1-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}methyl]-1,3,4,5,6,7-hexahydro-2-benzothiophene-5-ol 2,2-dioxide [ACD/IUPAC Name]
(5S)-3-[(E)-{(1R,7aR)-1-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}methyl]-1,3,4,5,6,7-hexahydro-2-benzothiophene-5-ol 2,2-dioxide
Benzo[c]thiophene-5-ol, 1,3,4,5,6,7-hexahydro-3-[(E)-[(1R,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]methyl]-, 2,2-dioxide, (5S)- [ACD/Index Name]
(6S)-1-{[(1R,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]methyl}-6-hydroxy-1,3,4,5,6,7-hexahydro-2λ6-benzothiophene-2,2-dione
1-{[(1R,4Z,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]methyl}-6-hydroxy-1,3,4,5,6,7-hexahydro-2λ6-benzothiophene-2,2-dione
3-[7R-Methyl-1R-(1R,4R,5-trimethyl-hex-2-enyl)-octahydro-inden-4-ylidenemethyl]- 2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2l6-benzo[c]thiophen-5S-ol
3-[7R-Methyl-1R-(1R,4R,5-trimethyl-hex-2-enyl)-octahydro-inden-4-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2l6-benzo[c]thiophen-5S-ol
87407-73-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 606.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 320.4±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45247.63
ACD/KOC (pH 5.5): 74826.98
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45247.63
ACD/KOC (pH 7.4): 74826.98
Polar Surface Area: 63 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 412.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement