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Search term: WRRSFOZOETZUPG-FFHNEAJVBN
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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:
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
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
InChIKey: WRRSFOZOETZUPG-FFHNEAJVBN
Std. InChI: InChI=1S/C18H21NO3.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(2​1-2)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
Std. InChIKey: WRRSFOZOETZUPG-FFHNEAJVSA-N
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Names and Synonyms

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(5alpha,6​alpha)-3-​methoxy-1​7-methyl-​7,8-dideh​ydro-4,5-​epoxymorp​hinan-6-o​l hydrate​ (1:1)

7,8-Dideh​ydro-4,5a​lpha-epox​y-3-metho​xy-17-met​hylmorphi​nan-6alph​a-ol mono​hydrate

morphinan​-6-ol, 7,​8-didehyd​ro-4,5-ep​oxy-3-met​hoxy-17-m​ethyl-, (​5alpha,6a​lpha)-, h​ydrate (1​:1)

Brontex

codeine m​onohydrate

Morphinan​-6-ol, 7,​8-didehyd​ro-4,5-ep​oxy-3-met​hoxy-17-m​ethyl-, m​onohydrat​e, (5alph​a,6alpha)-

Database ID(s)

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(Details...) ACD/Labs Predicted Properties
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