Chemical Properties of Thebacon (CAS 466-90-0)

InChI

InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3

InChI Key

RRJQTGHQFYTZOW-UHFFFAOYSA-N

Formula

C20H23NO4

SMILES

COc1ccc2c3c1OC1C(OC(C)=O)=CCC4C(C2)N(C)CCC314

Molecular Weight¹

341.40

CAS

466-90-0

Other Names

• Dihydrocodeinone enol acetate
• Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5«alpha»)-
• Morphinan-6-ol, 6,7-didehydro-4,5«alpha»-epoxy-3-methoxy-17-methyl-, acetate (ester)
• Acetyldihydrocodeinone
• Tebacon
• Thebacone
• Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate, (5«alpha»)-
• Acedicon
• Demethyldihydrothebaine, acetate
• Morphinan-6-ol, 6,7-didehydro-4,5«alpha»-epoxy-3-methoxy-17-methyl-,acetate
• Thebaine, demethyldihydro-, acetate
• Thebaine, demethyldihydro-, acetate (ester)
• Acedikon
• Acetyldihydrokodeinon
• 3-Methoxy-N-methyl-4,5-epoxymorphin-6-en-6-yl acetate
• Acetyldemethyldihydrothebaine
• Acetyldihydrochodeinone
• Demethyldihydrothebaine acetate (ester)
• Morphinan-6-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, 6-acetate, (5«alpha»)-
• NSC 117860

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-2.22		Relay (1.0) Calculated Property
logPoct/wat	2.421		Crippen Calculated Property
McVol	250.320	ml/mol	McGowan Calculated Property
Inp	[2498.00; 2533.00]
Inp	2498.00		NIST
Inp	2498.00		NIST
Inp	2533.00		NIST
Tfus	399.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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 Thebacon.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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