ChemSpider 2D Image | (5S,6bS,9aR)-6b-(Chloroacetyl)-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one | C24H31ClO5

(5S,6bS,9aR)-6b-(Chloroacetyl)-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

  • Molecular FormulaC24H31ClO5
  • Average mass434.953 Da
  • Monoisotopic mass434.186005 Da
  • ChemSpider ID23195840

  • defined stereocentres - 3 of 8 defined stereocentres

More details:

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

(5S,6bS,9aR)-6b-(2-Chloroacétyl)-5-hydroxy-4a,6a,8,8-tétraméthyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodécahydro-2H-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-2-one [French] [ACD/IUPAC Name]
(5S,6bS,9aR)-6b-(Chloracetyl)-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-on [German] [ACD/IUPAC Name]
(5S,6bS,9aR)-6b-(Chloroacetyl)-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one [ACD/IUPAC Name]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 6b-(2-chloroacetyl)-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-4a,6a,8,8-tetramethyl-, (5S,6bS,9aR)- [ACD/Index Name]
6b-(2-Chloro-acetyl)-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-7,9-dioxa-pentaleno[2,1-a]phenanthren-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 297.4±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.83
ACD/KOC (pH 5.5): 2126.87
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.83
ACD/KOC (pH 7.4): 2126.87
Polar Surface Area: 73 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 334.1±5.0 cm3

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