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Acetyl columbianetin

CAT: 0926-FA65547-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FA65547-01Size:1 mg
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CAS Number
23180-65-6
Synonyms
Columbinatin Acetate
MDL Number
MFCD01075672
Smiles
CC (=O) OC (C) (C) [C@@H]1CC2=C (O1) C=CC3=C2OC (=O) C=C3
Molecular Formula
C16H16O5
Molecular Weight
288.3 g/mol
Controlled
No

Chemical Information

Columbianetin acetate

Columbianetin acetate is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester.

CAS Number23180-65-6
PubChem CID161409
IUPAC Name2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate
Molecular FormulaC16H16O5
Molecular Weight288.29
XLogP2.5
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity481
SMILES
CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
InChI
InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
InChIKey
IQTTZQQJJBEAIM-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Columbianetin acetate
CAS: 23180-65-6
CID: 161409
Formula: C16H16O5
MW: 288.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight288.29
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass288.09977361
Monoisotopic Mass288.09977361
Topological Polar Surface Area61.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity481
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
440839-01Acetyl Columbianetin
M21454-01Columbianetin
268675-01(+) -Columbianetin
GTR19220193-01(±) -Columbianetin
TRC-C642500-250MG(+)-Columbianetin
MBS5817568(+/-)-Columbianetin
M19794-01COLUMBIANETIN ACETATE
T4946-01(+) -Columbianetin acetate
M38654Columbianetin b
HY-N12968R- (-) -Columbianetin

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