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Limonol

CAT: 0804-HY-N3381Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N3381Size:1 Each
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Description
Limonol can be isolated from Citrus paradisi seeds[1].
CAS Number
989-61-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/limonol.html
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@]34[C@@H](C(O[C@@H](C5=COC=C5)[C@@]4(CC[C@]1([H])[C@]67[C@@](C(C)(C)O[C@@]6([H])CC(OC7)=O)([H])C[C@H]2O)C)=O)O3
Molecular Formula
C26H32O8
Molecular Weight
472.53
References & Citations
[1]Raymond D. Bennett, et al.7α-Oxygenated limonoids from the rutaceae[J].Phytochemistry,1982,21 (9) :2349-2354.|[2]Bennett R D, Hasegawa S. 7-Oxygenated limonoids from the Rutaceae[J]. Phytochemistry, 1982, 21 (9) : 2349-2354.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

rel-(2aR,4R,4aS,4bR,5aS,8S,8aS,10aR,10bR,14aS)-8-(3-Furanyl)dodecahydro-4-hydroxy-2,2,4a,8a-tetramethyl-11H,13H-oxireno(c)pyrano(4'',3'':2',3')furo(3',4':5,6)naphtho(1,2-d)pyran-6,13(5aH)-dione
CAS Number989-61-7
PubChem CID91809625
IUPAC Name(1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,17-dione
Molecular FormulaC26H32O8
Molecular Weight472.5
XLogP2.1
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count34
Formal Charge0
Complexity964
SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@@H](C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C
InChI
InChI=1S/C26H32O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-17,19-20,27H,5,7,9-10,12H2,1-4H3/t14-,15-,16+,17-,19-,20+,23-,24-,25+,26+/m0/s1
InChIKey
ZFIURKZEANVFML-FNTQHQORSA-N
Chemical Structure
2D Structure
2D structure of rel-(2aR,4R,4aS,4bR,5aS,8S,8aS,10aR,10bR,14aS)-8-(3-Furanyl)dodecahydro-4-hydroxy-2,2,4a,8a-tetramethyl-11H,13H-oxireno(c)pyrano(4'',3'':2',3')furo(3',4':5,6)naphtho(1,2-d)pyran-6,13(5aH)-dione
CAS: 989-61-7
CID: 91809625
Formula: C26H32O8
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass472.20971797
Monoisotopic Mass472.20971797
Topological Polar Surface Area108 Ų
Heavy Atom Count34
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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