Structure Database (LMSD)
Common Name
2-Methoxyestradiol-3-methylether
Systematic Name
Synonyms
LM ID
LMST02010052
Formula
Exact Mass
Calculate m/z
316.203845
Sum Composition
Status
Active
3D model of 2-Methoxyestradiol-3-methylether
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
AVCFXYYRWRZONV-BKRJIHRRSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
SMILES (Click to copy)
[C@]12(CCC3C=C(OC)C(OC)=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
312.67
Topological Polar Surface Area
38.69
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
4.21
Molar Refractivity
90.68
Admin
Created at
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Updated at
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