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Grindelic acid

CAT: 0013-GTR19228086-04Size: 4 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228086-04Size:4 mg
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Description
Grindelic acid (CAS 1438-57-9) is a small molecule for research use. It serves as a valuable tool compound in life science research, including studies in plant biology and phytochemistry for both in vitro and in vivo experimental applications.
CAS Number
1438-57-9
Smiles
CC1=CCC2C (C) (C) CCC[C@]2 (C) [C@@]11CC[C@] (C) (CC (O) =O) O1
Molecular Formula
C20H32O3
Molecular Weight
320.473
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Grindelic Acid

grindelic acid has been reported in Grindelia hirsutula, Grindelia boliviana, and other organisms with data available.

CAS Number1438-57-9
PubChem CID92885
IUPAC Name2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
Molecular FormulaC20H32O3
Molecular Weight320.5
XLogP4.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity549
SMILES
CC1=CC[C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)O)(CCCC2(C)C)C
InChI
InChI=1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15-,18-,19-,20+/m0/s1
InChIKey
XLWWERNKTLITEF-MVJPYGJCSA-N
Chemical Structure
2D Structure
2D structure of Grindelic Acid
CAS: 1438-57-9
CID: 92885
Formula: C20H32O3
MW: 320.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass320.23514488
Monoisotopic Mass320.23514488
Topological Polar Surface Area46.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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