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824952-05-8 | 1H-2-Benzopyran-1-one, 5,8-dihydroxy-3-(1E)-1-pentenyl-
CAS No: 824952-05-8 Catalog No: AG00504N MDL No:
Product Description
Catalog Number:
AG00504N
Chemical Name:
1H-2-Benzopyran-1-one, 5,8-dihydroxy-3-(1E)-1-pentenyl-
CAS Number:
824952-05-8
Molecular Formula:
C14H14O4
Molecular Weight:
246.2586
IUPAC Name:
5,8-dihydroxy-3-pent-1-enylisochromen-1-one
InChI:
InChI=1S/C14H14O4/c1-2-3-4-5-9-8-10-11(15)6-7-12(16)13(10)14(17)18-9/h4-8,15-16H,2-3H2,1H3
InChI Key:
IGZDEFGSVLJTJQ-UHFFFAOYSA-N
SMILES:
CCC/C=C/c1oc(=O)c2c(c1)c(O)ccc2O
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.089g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
246.262g/mol
Monoisotopic Mass:
246.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Three isocoumarins and a benzofuran from the cultured lichen mycobionts of Pyrenula sp. | Phytochemistry 20041201 |
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