Chemical Properties of Desacetyldoronine (otonecin-jaconine)

InChI

InChI=1S/C19H28ClNO7/c1-11-9-19(26,12(2)20)17(24)28-14-6-8-21(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,25-26H,6-10H2,1-4H3/b13-5-/t11-,12?,14-,18-,19?/m1/s1

InChI Key

OMHSMPLRLNEBIB-KLVGJWEWSA-N

Formula

C19H28ClNO7

SMILES

CC1CC(O)(C(C)Cl)C(=O)OC2CCN(C)CC=C(COC(=O)C1(C)O)C2=O

Molecular Weight¹

417.88

• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	0.422		Crippen Calculated Property
McVol	302.960	ml/mol	McGowan Calculated Property
Inp	[2660.00; 2676.00]
Inp	2660.00		NIST
Inp	2676.00		NIST
Inp	2660.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Desacetyldoronine (otonecin-jaconine).

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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