Structure Database (LMSD)

Common Name
2-Methoxyestradiol-3-methylether
Systematic Name
Synonyms
LM ID
LMST02010052
Status
Active
Exact Mass
Calculate m/z
316.203845
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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]

References

Other Databases

HMDB ID
PubChem CID

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

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Created at
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Updated at
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