CAS 1624-62-0|3-Methoxyestra-1,3,5(10)-trien-17-one|(1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one|(1S,10R,11S,15S)-5-methoxy-15-methyltetracy...

General Information

Structure

Molecular Formula

C₁₉H₂₄O₂

Molecular Mass

284.39266

Exact Mass

284.17763001

Charge

InChI

InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1

InChIKey

BCWWDWHFBMPLFQ-VXNCWWDNSA-N

Canonic Smiles

COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

Isomeric Smiles

[C@@]12([C@H]([C@H]3[C@@H](c4c(CC3)cc(cc4)OC)CC2)CCC1=O)C

Calculated Properties

JChem

Acid pKa

19.957535

H Acceptors

H Donor

LogD (pH = 5.5)

4.454923

LogD (pH = 7.4)

4.454923

Log P

4.454923

Molar Refractivity

83.5647

Polarizability

32.677734

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Methoxyestra-1,3,5(10)-trien-17-one3-Methoxy-estra-1,3,5(10)-trien-17-one3-O-Methylestrone(+)-Estrone 3-Methyl EtherEstrone 3-Methyl Ether3-O-Methyl Estrone3-MethoxyestroneNSC 88911Oestrone Methyl EtherEstrone O-Methyl Ether3-Methoxy-1,3,5(10)-estratrien-17-oneEstrone 3-methyl ether

IUPAC name

(1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one (1S,10R,11S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

EC Number

PubChem CID

CAS Number