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15-Deoxypulic acid

CAT: 0931-TN6525Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN6525Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
95523-05-0
Bioactivity
15-Deoxypulic acid is a natural product of Pulicaria, Asteraceae. The catalog number is TN6525 and the CAS number is 95523-05-0. 15-Deoxypulic acid can be used as a reference standard.
Smiles
C(CC=1C(=O)OCC1)[C@@]2(C)[C@H](C)CCC(=C)\C(\C(O)=O)=C/C=C\C2
Molecular Formula
C20H26O4
Molecular Weight
330.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

15-Deoxypulic acid
CAS Number95523-05-0
PubChem CID38362192
IUPAC Name(1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
Molecular FormulaC20H26O4
Molecular Weight330.4
XLogP4.6
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity624
SMILES
C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCC2=CCOC2=O)/C(=O)O
InChI
InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,11-5-4-6-17(14)18(21)22)12-9-16-10-13-24-19(16)23/h4-6,10,15H,1,7-9,11-13H2,2-3H3,(H,21,22)/b5-4-,17-6+/t15-,20+/m1/s1
InChIKey
ONFWNHLCKGVKGW-YXELQZNGSA-N
Chemical Structure
2D Structure
2D structure of 15-Deoxypulic acid
CAS: 95523-05-0
CID: 38362192
Formula: C20H26O4
MW: 330.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.4
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass330.18310931
Monoisotopic Mass330.18310931
Topological Polar Surface Area63.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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