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LS 80707

CAT: 0931-T32896Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T32896Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
90936-96-2
Target
Others
Related Pathways
Others
Bioactivity
LS 80707 is a herbicide.
Smiles
O=C(OCC)C1=C(OC(CC)C(C1=O)C)C=2C=CC=CC2
Molecular Formula
C17H20O4
Molecular Weight
288.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethyl 2-ethyl-3-methyl-4-oxo-6-phenyl-3,4-dihydro-2h-pyran-5-carboxylate
CAS Number90936-96-2
PubChem CID185056
IUPAC Nameethyl 2-ethyl-3-methyl-4-oxo-6-phenyl-2,3-dihydropyran-5-carboxylate
Molecular FormulaC17H20O4
Molecular Weight288.34
XLogP3.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity432
SMILES
CCC1C(C(=O)C(=C(O1)C2=CC=CC=C2)C(=O)OCC)C
InChI
InChI=1S/C17H20O4/c1-4-13-11(3)15(18)14(17(19)20-5-2)16(21-13)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3
InChIKey
JIIDXWVQFJHIRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-ethyl-3-methyl-4-oxo-6-phenyl-3,4-dihydro-2h-pyran-5-carboxylate
CAS: 90936-96-2
CID: 185056
Formula: C17H20O4
MW: 288.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight288.34
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass288.13615911
Monoisotopic Mass288.13615911
Topological Polar Surface Area52.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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