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Methyl pechueloate

CAT: 0013-GTR19229489-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229489-01Size:1 mg
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Description
Methyl pechueloate is a research chemical used in life science studies. It serves as a valuable tool compound for in vitro investigations, including research into plant-derived natural products and their potential biological activities.
CAS Number
83161-59-5
Smiles
CC1=C2[C@@] (CC1=O) ([C@@H] (C) CC[C@@H] (C (C (OC) =O) =C) C2) [H]
Molecular Formula
C16H22O3
Molecular Weight
262.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl pechueloate
CAS Number83161-59-5
PubChem CID24766092
IUPAC Namemethyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
Molecular FormulaC16H22O3
Molecular Weight262.34
XLogP2.7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity459
SMILES
C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)OC
InChI
InChI=1S/C16H22O3/c1-9-5-6-12(10(2)16(18)19-4)7-14-11(3)15(17)8-13(9)14/h9,12-13H,2,5-8H2,1,3-4H3/t9-,12+,13-/m0/s1
InChIKey
HCKPJXLKCCFLEX-BIMULSAOSA-N
Chemical Structure
2D Structure
2D structure of Methyl pechueloate
CAS: 83161-59-5
CID: 24766092
Formula: C16H22O3
MW: 262.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.34
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass262.15689456
Monoisotopic Mass262.15689456
Topological Polar Surface Area43.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity459
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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