ChemSpider 2D Image | (2R,5S,10R,12R)-13-[(Benzoyloxy)methyl]-1-hydroxy-8-isopropyl-2-methyl-15-oxatetracyclo[10.2.1.0~2,10~.0~5,9~]pentadeca-8,13-diene-5-carboxylic acid | C27H32O6

(2R,5S,10R,12R)-13-[(Benzoyloxy)methyl]-1-hydroxy-8-isopropyl-2-methyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-5-carboxylic acid

  • Molecular FormulaC27H32O6
  • Average mass452.539 Da
  • Monoisotopic mass452.219879 Da
  • ChemSpider ID78436459

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2R,5S,10R,12R)-13-[(Benzoyloxy)methyl]-1-hydroxy-8-isopropyl-2-methyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-5-carbonsäure [German] [ACD/IUPAC Name]
(2R,5S,10R,12R)-13-[(Benzoyloxy)methyl]-1-hydroxy-8-isopropyl-2-methyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-5-carboxylic acid [ACD/IUPAC Name]
6,9-Epoxycyclohept[e]indene-3a(3H)-carboxylic acid, 8-[(benzoyloxy)methyl]-2,4,5,5a,6,9,10,10a-octahydro-6-hydroxy-5a-methyl-1-(1-methylethyl)-, (3aS,5aR,9R,10aR)- [ACD/Index Name]
Acide (2R,5S,10R,12R)-13-[(benzoyloxy)méthyl]-1-hydroxy-8-isopropyl-2-méthyl-15-oxatétracyclo[10.2.1.02,10.05,9]pentadéca-8,13-diène-5-carboxylique [French] [ACD/IUPAC Name]
Scabronine D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 208.4±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3136.51
ACD/KOC (pH 5.5): 10904.51
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 606.96
ACD/KOC (pH 7.4): 2110.18
Polar Surface Area: 93 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 347.2±5.0 cm3

Click to predict properties on the Chemicalize site


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