Structure Database (LMSD)
Common Name
2-Hydroxyestradiol-3-methyl ether
Systematic Name
Synonyms
LM ID
LMST02010051
Formula
Exact Mass
Calculate m/z
302.188195
Sum Composition
Status
Active
3D model of 2-Hydroxyestradiol-3-methyl ether
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)
MMKYSUOJWFKECQ-SSTWWWIQSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
SMILES (Click to copy)
[C@]12(CCC3C=C(OC)C(O)=CC=3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
295.37
Topological Polar Surface Area
49.69
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
3.90
Molar Refractivity
85.79
Admin
Created at
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Updated at
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