Chemical Properties of Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5«alpha»,6«alpha»)- (CAS 6703-27-1)

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/h4-7,13-14,16,19H,8-10H2,1-3H3

InChI Key

MFXFQKMUCYHPFQ-UHFFFAOYSA-N

Formula

C20H23NO4

SMILES

COc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341

Molecular Weight¹

341.40

CAS

6703-27-1

Other Names

• 6-Acetylcodeine
• Acetylcodeine
• Codeine, acetate
• Codeine, acetate (ester)
• Codeine, acetyl-
• Codeinone, acetyldihydro-
• Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5.alpha.,6.alpha.)-
• Morphinan-6-«alpha»-ol, 7,8-didehydro-4,5-«alpha»-epoxy-3-methoxy-17-methyl-, acetate
• Morphinan-6«alpha»-ol, 7,8-didehydro-4,5«alpha»-epoxy-3-methoxy-17-methyl-, acetate (ester)
• O-Acetylcodeine

• IE : Ionization energy (eV).
• 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
IE	7.72	eV	Relay (1.0) Calculated Property
log10WS	-1.30		Aq. Solubility Prediction
logPoct/wat	2.072		Crippen Calculated Property
McVol	250.320	ml/mol	McGowan Calculated Property
Inp	[2480.00; 2535.00]
Inp	2480.00		NIST
Inp	2530.00		NIST
Inp	2535.00		NIST
Inp	2480.00		NIST
Inp	2484.00		NIST
Inp	2510.00		NIST
Inp	2503.00		NIST
Inp	2480.00		NIST
Inp	2502.00		NIST
Inp	2505.00		NIST
Inp	2483.00		NIST
Inp	2485.00		NIST
Inp	2485.00		NIST
Inp	2484.00		NIST
Inp	2530.00		NIST
Inp	2510.00		NIST
Tfus	402.07	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 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 Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5«alpha»,6«alpha»)-.

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
• Aqueous Solubility Prediction 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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