InChI=1/C18H21NO3.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H2/t11-,12+,13-,17-,18-;/m0./s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	4515050
Empirical Formula:	C₁₈H₂₃NO₄
Molecular Weight:	317.3795
Nominal Mass:	317 Da
Average Mass:	317.3795 Da
Monoisotopic Mass:	317.162708 Da

Systematic Name:

(5alpha,6alpha)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol hydrate

SMILES:

O.O[C@H]2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OC)ccc3C4)C Copy

InChI:

InChI=1/C18H21NO3.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H2/t11-,12+,13-,17-,18-;/m0./s1 Copy

InChIKey:

WRRSFOZOETZUPG-FFHNEAJVBN

Std. InChI:

InChI=1S/C18H21NO3.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H2/t11-,12+,13-,17-,18-;/m0./s1 Copy

Std. InChIKey:

WRRSFOZOETZUPG-FFHNEAJVSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	1.20	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	30.93 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	233.2 °C	Enthalpy of Vaporization:	76.18 kJ/mol
Boiling Point:	462 °C at 760 mmHg	Vapour Pressure:	2.47E-09 mmHg at 25°C

RSC Databases

Royal Society of Chemistry