Chemical Properties of Methyl 1,1'-dimethyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate (CAS 13897-71-7)

InChI

InChI=1S/C22H26N2O4/c1-13-15-11-24-9-8-22(17-6-4-5-7-18(17)23(2)21(22)26)19(24)10-14(15)16(12-28-13)20(25)27-3/h4-7,12-15,19H,8-11H2,1-3H3

InChI Key

UTVSHFGLVLURNU-UHFFFAOYSA-N

Formula

C22H26N2O4

SMILES

COC(=O)C1=COC(C)C2CN3CCC4(C(=O)N(C)c5ccccc54)C3CC12

Molecular Weight¹

382.45

CAS

13897-71-7

• 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	0.6681		Relay (... Calculated Property
ΔfG°	16.43	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-453.47	kJ/mol	Relay (... Calculated Property
ΔvapH°	127.18	kJ/mol	Relay (... Calculated Property
IE	7.49	eV	Relay (... Calculated Property
log10WS	-2.90		Relay (... Calculated Property
logPoct/wat	2.087		Crippen Calculated Property
McVol	284.180	ml/mol	McGowan Calculated Property
Pc	891.00	kPa	Relay (... Calculated Property ⚠️
Inp	[2942.00; 2942.00]
Inp	2942.00		NIST
Inp	2942.00		NIST
Tboil	696.77	K	Relay (... Calculated Property
Tc	1029.84	K	Relay (... Calculated Property
Tfus	412.20	K	Relay (... Calculated Property
Vc	1.039	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Methyl 1,1'-dimethyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate.

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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