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5-Methylethuliacoumarin A

CAT: 0931-T126413-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T126413-01Size:1 mg
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CAS Number
110024-34-5
Target
Others
Related Pathways
Others
Bioactivity
5-Methylethuliacoumarin A is a useful organic compound for research related to life sciences. The catalog number is T126413 and the CAS number is 110024-34-5.
Smiles
[H][C@]1(OC1(C)C)[C@@]1(O)C[C@@](C)(C=C)c2c(O1)c1c(CC)cccc1oc2=O
Molecular Formula
C21H24O5
Molecular Weight
356.418
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Methylethuliacoumarin A
CAS Number110024-34-5
PubChem CID26470216
IUPAC Name(2R,4S)-2-[(2R)-3,3-dimethyloxiran-2-yl]-4-ethenyl-10-ethyl-2-hydroxy-4-methyl-3H-pyrano[3,2-c]chromen-5-one
Molecular FormulaC21H24O5
Molecular Weight356.4
XLogP3.6
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity680
SMILES
CCC1=C2C(=CC=C1)OC(=O)C3=C2O[C@](C[C@@]3(C)C=C)([C@H]4C(O4)(C)C)O
InChI
InChI=1S/C21H24O5/c1-6-12-9-8-10-13-14(12)16-15(17(22)24-13)20(5,7-2)11-21(23,25-16)18-19(3,4)26-18/h7-10,18,23H,2,6,11H2,1,3-5H3/t18-,20-,21-/m1/s1
InChIKey
CLSJUQWISAXGNX-HMXCVIKNSA-N
Chemical Structure
2D Structure
2D structure of 5-Methylethuliacoumarin A
CAS: 110024-34-5
CID: 26470216
Formula: C21H24O5
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass356.16237386
Monoisotopic Mass356.16237386
Topological Polar Surface Area68.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity680
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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