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935-79-5 | (3aR,7aS);-rel-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione
CAS No: 935-79-5 Catalog No: AG003DAH MDL No:MFCD00005916
Product Description
Catalog Number:
AG003DAH
Chemical Name:
(3aR,7aS);-rel-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione
CAS Number:
935-79-5
Molecular Formula:
C8H8O3
Molecular Weight:
152.1473
MDL Number:
MFCD00005916
IUPAC Name:
(3aS,7aR)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
InChI:
InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+
InChI Key:
KMOUUZVZFBCRAM-OLQVQODUSA-N
SMILES:
O=C1OC(=O)[C@@H]2[C@H]1CC=CC2
UNII:
W9Q4666NOS
NSC Number:
49672
UN Number:
2698
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
152.047g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
152.149g/mol
Monoisotopic Mass:
152.047g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Fungistatic activity of bicyclo[4.3.0]-γ-lactones. | Journal of agricultural and food chemistry 20110608 |
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