Structure Database (LMSD)
Common Name
amaralin
Systematic Name
(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-one
Synonyms
- Amaralin
3D model of amaralin
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
Level 4 Class
String Representations
InChiKey (Click to copy)
XPNBRTWIMIGGMT-MIPSWGQUSA-N
InChi (Click to copy)
InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1
SMILES (Click to copy)
O1[C@@]2([H])C[C@@H](C)[C@]3([H])[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@]2([H])C(=C)C1=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
4
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
248.50
Topological Polar Surface Area
61.13
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
2.42
Molar Refractivity
69.22
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Created at
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Updated at
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