(3R,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one

PubChem CID: 24121290

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Compound Synonyms	(-)-Senkyunolide J, MEGxp0_001263, AXRIHSJZHOTGAE-UHFFFAOYSA-N, (3R,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one, 1(3H)-Isobenzofuranone, 3-butyl-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3R,6S,7S)-, 1(3H)-Isobenzofuranone, 3-butyl-4,5,6,7-tetrahydro-6,7-dihydroxy-, [3R-(3.alpha.,6.alpha.,7.beta.)]-
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	16.0
Description	Senkyunolide j is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Senkyunolide j is soluble (in water) and a very weakly acidic compound (based on its pKa). Senkyunolide j can be found in wild celery, which makes senkyunolide j a potential biomarker for the consumption of this food product.
Isotope Atom Count	0.0
Molecular Complexity	321.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Prediction Hob	1.0
Class	Isobenzofurans
Xlogp	0.5
Superclass	Organoheterocyclic compounds
Molecular Formula	C12H18O4
Prediction Swissadme	1.0
Inchi Key	AXRIHSJZHOTGAE-UHFFFAOYSA-N
Fcsp3	0.75
Logs	-2.511
Rotatable Bond Count	3.0
Logd	2.0
Compound Name	(3R,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
Kingdom	Organic compounds
Prediction Hob Swissadme	1.0
Exact Mass	226.121
Formal Charge	0.0
Monoisotopic Mass	226.121
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	226.27
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aliphatic heteropolycyclic compounds
Esol	-1.3787863999999996
Inchi	InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3
Smiles	CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1
Nring	2.0
Defined Bond Stereocenter Count	0.0
Taxonomy Direct Parent	Isobenzofurans

1. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
2. Outgoing r'ship FOUND_IN to/from Chrysanthemum Sinense (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Cnidium Monieri (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Cnidium Monnieri (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
6. Outgoing r'ship FOUND_IN to/from Cynoglossum Officinale (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Euphrasia Officinale (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Guaiacum Officinale (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Hyssopus Officinale (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Jasminum Officinale (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Levisticum Officinale (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Ligusticum Brachylobum (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Ligusticum Chuanxiong (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Ligusticum Elatum (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Ligusticum Jeholense (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Ligusticum Lucidum (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Ligusticum Porteri (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Ligusticum Scoticum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
20. Outgoing r'ship FOUND_IN to/from Ligusticum Tenuissimum (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Ligustrum Sinense (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Limonium Sinense (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Lithospermum Officinale (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Nasturtium Officinale (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Schoenocaulon Officinale (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Sisymbrium Officinale (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Symphytum Officinale (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Tetracentron Sinense (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:

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(3R,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one

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Phytochemical Properties

Associated Connections 32

Plant Connections 32