Structure Database (LMSD)
Systematic Name
methyl 2-((1R,2R)-2-((E)-5'-phenylacetoxypent-2-en-1-yl)-3-oxocyclopentyl) acetate
Synonyms
LM ID
LMFA02020216
Formula
Exact Mass
Calculate m/z
358.178025
Sum Composition
Status
Active
3D model of
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)
NSICQIRZIQEYAD-GPGHGMIHSA-N
InChi (Click to copy)
InChI=1S/C21H26O5/c1-25-20(23)15-17-11-12-19(22)18(17)10-6-3-7-13-26-21(24)14-16-8-4-2-5-9-16/h2-6,8-9,17-18H,7,10-15H2,1H3/b6-3-/t17-,18-/m1/s1
SMILES (Click to copy)
C1C(=O)[C@H](C/C=C\CCOC(=O)CC2C=CC=CC=2)[C@@H](CC(OC)=O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
2
Aromatic Rings
1
Rotatable Bonds
11
Van der Waals Molecular Volume
361.71
Topological Polar Surface Area
69.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors
5
logP
3.55
Molar Refractivity
97.82
Admin
Created at
7th Oct 2021
Updated at
20th Oct 2021