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Peucedanocoumarin I

CAT: 0931-TN4755Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4755Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130464-55-0
Target
Others
Related Pathways
Others
Bioactivity
Peucedanocoumarin I is a natural product of Peucedanum, Apiaceae. The catalog number is TN4755 and the CAS number is 130464-55-0. Peucedanocoumarin I can be used as a reference standard.
Smiles
O(C(C)=O)[C@@H]1C=2C3=C(C=CC2OC(C)(C)[C@H]1OC(C(CC)C)=O)C=CC(=O)O3
Molecular Formula
C21H24O7
Molecular Weight
388.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Peucedanocoumarin I

Peucedanocoumarin I has been reported in Kitagawia praeruptora with data available.

CAS Number130464-55-0
PubChem CID12314635
IUPAC Name[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate
Molecular FormulaC21H24O7
Molecular Weight388.4
XLogP3.4
Topological Polar Surface Area88.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity668
SMILES
CCC(C)C(=O)O[C@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
InChI
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19+/m1/s1
InChIKey
GVBNSPFBYXGREE-VEQZCADJSA-N
Chemical Structure
2D Structure
2D structure of Peucedanocoumarin I
CAS: 130464-55-0
CID: 12314635
Formula: C21H24O7
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass388.15220310
Monoisotopic Mass388.15220310
Topological Polar Surface Area88.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5787286PeucedanoCoumarin I
FFA46457-01Peucedanocoumarin III
MBS5787287PeucedanoCoumarin II

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