Structure Database (LMSD)
Common Name
Isochamaejasmin
Systematic Name
Synonyms
- 3,3''-binaringenin
3D model of Isochamaejasmin
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)
RNQBLQALVMHBKH-SQYWJIFTSA-N
InChi (Click to copy)
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC(O)=CC=3)[C@@]([H])([C@]3([H])C(=O)C4=C(O)C=C(O)C=C4O[C@H]3C3=CC=C(O)C=C3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
6
Aromatic Rings
4
Rotatable Bonds
3
Van der Waals Molecular Volume
460.74
Topological Polar Surface Area
178.12
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
10
logP
4.49
Molar Refractivity
138.14
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Created at
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Updated at
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