Structure Database (LMSD)
Common Name
7-Acetoxy-7,8-dihydrobromovulone I
Systematic Name
methyl 7S-acetoxy-9-oxo-10-bromo-12S-hydroxy-5Z,10Z,13Z-prostatrienoate-cyclo[8R,12]
Synonyms
LM ID
LMFA03120056
Formula
C23H33BrO6
Exact Mass
Calculate m/z
484.146051
Status
Active
3D model of 7-Acetoxy-7,8-dihydrobromovulone I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KJIAAYSMTGAUFU-WAALSUGPSA-N
InChi (Click to copy)
InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\CCCCC)C=C(Br)C(=O)[C@@H]1[C@@H](OC(=O)C)/C=C\CCCC(=O)OC
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
1
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
450.28
Topological Polar Surface Area
89.90
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
5.13
Molar Refractivity
119.94
Admin
Created at
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Updated at
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