ChemSpider 2D Image | Inflatin A | C27H38O5

Inflatin A

  • Molecular FormulaC27H38O5
  • Average mass442.588 Da
  • Monoisotopic mass442.271912 Da
  • ChemSpider ID26619001

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-(Hydroxymethyl)-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-ol [German] [ACD/IUPAC Name]
(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-(Hydroxymethyl)-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-ol [ACD/IUPAC Name]
(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-(Hydroxyméthyl)-7-(4-hydroxyphényl)-2,10-diméthyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-ol [French] [ACD/IUPAC Name]
4H-8,11a-Methanocyclohepta[5,6]naphtho[2,1-d]-1,3-dioxin-9-methanol, tetradecahydro-9-hydroxy-2-(4-hydroxyphenyl)-4a,11b-dimethyl-, (2S,4aR,4bR,6aS,8R,9R,11aS,11bS,13aR)- [ACD/Index Name]
Inflatin A
(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-(Hydroxymethyl)-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0[1,14].0[2,11].0[5,10]]icosan-17-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 320.9±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 903.71
ACD/KOC (pH 5.5): 4544.79
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 897.15
ACD/KOC (pH 7.4): 4511.83
Polar Surface Area: 79 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 347.0±5.0 cm3

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