Chemical Properties of Tazettine (CAS 507-79-9)

InChI

InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3

InChI Key

YLWAQARRNQVEHD-UHFFFAOYSA-N

Formula

SMILES

COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5

Molecular Weight¹

331.36

CAS

507-79-9

Other Names

Sekisanin
Sekisanolin
Sekisanoline
Tazetine
Tazettin
Ungernin
Ungernine
8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S,4aS,6aS,13bS)-
8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, [3S-(3«alpha»,4a«alpha»,6a«beta»,13bR*)]-
Sekisanine
[3S-(3«alpha»,4a«alpha»,6a«beta»,13bR*)]-4,4a,5,6-Tetrahydro-3-methoxy-5-methyl-8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol
NSC 115495
NSC 652297

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.

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Physical Properties

Property	Value	Unit	Source
ω	0.7045		Relay (1.0) Calculated Property
Δ_fG°	-181.78	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-543.94	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	124.46	kJ/mol	Relay (1.0) Calculated Property
IE	7.34	eV	Relay (1.0) Calculated Property
log₁₀WS	-2.38		Relay (1.0) Calculated Property
logP_oct/wat	1.161		Crippen Calculated Property
McVol	232.310	ml/mol	McGowan Calculated Property
P_c	1501.71	kPa	Relay (1.0-beta) Calculated Property
I_np	2590.00		NIST
T_boil	660.19	K	Relay (1.0) Calculated Property
T_c	972.43	K	Relay (1.0) Calculated Property
T_fus	402.72	K	Relay (1.0) Calculated Property
V_c	0.901	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Nalmefene.

Codeine-propionyl.

Strychnine.

Dehydrojaconine.

Ajmaline.

Dihydroergokryptine.

3-O,6-O,N-Triacetylnormorphine.

Xanthine riboside, TMS.

Diacetylmorphine.

Hydromorphone, tert-butyldimethylsilyl ether.

Galantamin.

Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester).

Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-.

Buprenorphine.

Benzylmorphine.

Find more compounds similar to Tazettine.

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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