Chemical Properties of Lycorenan-7-one, 5-hydroxy-1-methyl-9,10-[methylenebis(oxy)]-, (5«alpha»)- (CAS 477-17-8)

InChI

InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3

InChI Key

DGQPIOQRPAGNGB-UHFFFAOYSA-N

Formula

C17H17NO5

SMILES

CN1CCC2=CC(O)C3OC(=O)c4cc5c(cc4C3C21)OCO5

Molecular Weight¹

315.32

CAS

477-17-8

Other Names

• Hippeastrine
• Lycorenan-9-one, 6-hydroxy-1-methyl-12,13-[methylenebis(oxy)]-, (6«alpha»)-
• Trispherine
• [1,3]Dioxolo[6,7][2]benzopyrano[3,4-g]indole, lycorenan-7-one deriv.
• (5S,5aS,12bS,12cS)-5-Hydroxy-1-methyl-1,2,3,5,5a,12bs,12c-hexahydro-[1,3]dioxolo[4',5':6,7]isochromeno[3,4-g]indol-7(12bH)-one

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7391		Relay (... Calculated Property
ΔfG°	-258.62	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-557.79	kJ/mol	Relay (... Calculated Property
ΔvapH°	128.87	kJ/mol	Relay (... Calculated Property
IE	8.22	eV	Relay (... Calculated Property
log10WS	-2.18		Relay (... Calculated Property
logPoct/wat	1.043		Crippen Calculated Property
McVol	213.920	ml/mol	McGowan Calculated Property
Pc	1677.12	kPa	Relay (... Calculated Property ⚠️
Inp	[2893.70; 2893.70]
Inp	2893.70		NIST
Inp	2893.70		NIST
Tboil	689.12	K	Relay (... Calculated Property
Tc	1019.08	K	Relay (... Calculated Property
Tfus	449.19	K	Relay (... Calculated Property
Vc	0.833	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Lycorenan-7-one, 5-hydroxy-1-methyl-9,10-[methylenebis(oxy)]-, (5«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
• Crippen Method
• McGowan Method
• NIST Webbook

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