CAS 467-13-0|Codeinone|codeinone|(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,1</...

General Information

Structure

Molecular Formula

C₁₈H₁₉NO₃

Molecular Mass

297.34836

Exact Mass

297.13649347

Charge

InChI

InChI=1S/C18H19NO3/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/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

InChIKey

XYYVYLMBEZUESM-CMKMFDCUSA-N

Canonic Smiles

COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=CC1=O)C

Isomeric Smiles

O=C1C=C[C@H]2[C@@H]3N(CC[C@]42c2c(O[C@@H]14)c(OC)ccc2C3)C

Calculated Properties

JChem

Acid pKa

15.486454

H Acceptors

H Donor

LogD (pH = 5.5)

-0.90010655

LogD (pH = 7.4)

0.85454047

Log P

1.9581275

Molar Refractivity

83.838

Polarizability

32.141003

Polar Surface Area

38.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Codeinone6-Oxocodeine(5α)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-morphinan-6-one7,8-Didehydro-4,5α-epoxy-3-methoxy-17-methyl-morphinan-6-one(-)-Codeinone

IUPAC name

(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one (1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-one

IUPAC Traditional name

codeinone

Names and Identifiers

Registration numbers

CHEMBL

CHEBI ID

CAS Number

Wikipedia Title