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89665-29-2 | 1H-2-Benzopyran-3,8(4H,5H)-dione, tetrahydro-, trans-
CAS No: 89665-29-2 Catalog No: AG0043IB MDL No:
Product Description
Catalog Number:
AG0043IB
Chemical Name:
1H-2-Benzopyran-3,8(4H,5H)-dione, tetrahydro-, trans-
CAS Number:
89665-29-2
Molecular Formula:
C9H12O3
Molecular Weight:
168.1898
IUPAC Name:
4,4a,5,6,7,8a-hexahydro-1H-isochromene-3,8-dione
InChI:
InChI=1S/C9H12O3/c10-8-3-1-2-6-4-9(11)12-5-7(6)8/h6-7H,1-5H2
InChI Key:
LTTRSYCMEQMSKL-UHFFFAOYSA-N
SMILES:
O=C1OC[C@H]2[C@H](C1)CCCC2=O
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.192g/mol
Monoisotopic Mass:
168.079g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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