ChemSpider 2D Image | (1S,12S)-23,23-Dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.0~2,10~.0~4,8~.0~13,21~.0~15,19~]tricosa-2(10),3,8,13(21),14,19-hexaene | C21H22NO3

(1S,12S)-23,23-Dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2(10),3,8,13(21),14,19-hexaene

  • Molecular FormulaC21H22NO3
  • Average mass336.404 Da
  • Monoisotopic mass336.159424 Da
  • ChemSpider ID23106590

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,12S)-23,23-Dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2(10),3,8,13(21),14,19-hexaen [German] [ACD/IUPAC Name]
(1S,12S)-23,23-Dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2(10),3,8,13(21),14,19-hexaene [ACD/IUPAC Name]
(1S,12S)-23,23-Diméthyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2(10),3,8,13(21),14,19-hexaène [French] [ACD/IUPAC Name]
Isobenzofuro[5',6':5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,12-iminium, 5,6,8,10,12,13-hexahydro-15,15-dimethyl-, (5S,12S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL481838/

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.82
Polar Surface Area: 28 Å2
Polarizability:
Surface Tension:
Molar Volume:

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