CAS 3688-65-1|@codeine-N-oxide|Codeine-N-oxide|(1S,4S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium-4-ol...

General Information

Structure

Molecular Formula

C₁₈H₂₁NO₄

Molecular Mass

315.36364

Exact Mass

315.14705816

Charge

InChI

InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1

InChIKey

BDLSDHWCOJPHIE-KFUGMXNISA-N

Canonic Smiles

COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@+]([C@H](C2)[C@@H]4C=C[C@@H]1O)([O-])C

Isomeric Smiles

O1[C@@H]2[C@]34[C@H]([C@H]([N@@+]([O-])(CC3)C)Cc3c4c1c(OC)cc3)C=C[C@@H]2O

Calculated Properties

JChem

Acid pKa

13.782468

H Acceptors

H Donor

LogD (pH = 5.5)

0.21843928

LogD (pH = 7.4)

0.2185742

Log P

0.2185761

Molar Refractivity

86.6496

Polarizability

32.91707

Polar Surface Area

65.57

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.48

LOG S

-3.36

Solubility (Water)

1.38e-01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@codeine-N-oxide

IUPAC name

(1S,4S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium-4-olate

Synonyms

Codeine-N-oxide

Names and Identifiers

Registration numbers

PubChem SID

16096481246504794

PubChem CID

5359929

CAS Number

3688-65-1

Registration numbers

Properties