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Edultin

CAT: 0013-GTR19277848-04Size: 4 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277848-04Size:4 mg
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Description
Edultin is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
15591-75-0
Smiles
C\C=C (\C) C (=O) OC (C) (C) [C@H]1OC2=C ([C@H]1OC (C) =O) C1=C (C=C2) C=CC (=O) O1
Molecular Formula
C21H22O7
Molecular Weight
386.4
Notes
For research use only.

Chemical Information

((8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro(2,3-H)Chromen-9-Yl) (Z)-2-Methylbut-2-Enoate

Edultin is a furanocoumarin.

CAS Number15591-75-0
PubChem CID5317013
IUPAC Name[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Molecular FormulaC21H22O7
Molecular Weight386.4
XLogP3.1
Topological Polar Surface Area88.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity720
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
InChIKey
FFCDTHIJWHJUQJ-JZWAJAMXSA-N
Chemical Structure
2D Structure
2D structure of ((8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro(2,3-H)Chromen-9-Yl) (Z)-2-Methylbut-2-Enoate
CAS: 15591-75-0
CID: 5317013
Formula: C21H22O7
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass386.13655304
Monoisotopic Mass386.13655304
Topological Polar Surface Area88.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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