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18335-58-5 | 3H-2-Benzopyran-3-one, octahydro-, (4aR,8aS)-rel-
CAS No: 18335-58-5 Catalog No: AG0027IZ MDL No:
Product Description
Catalog Number:
AG0027IZ
Chemical Name:
3H-2-Benzopyran-3-one, octahydro-, (4aR,8aS)-rel-
CAS Number:
18335-58-5
Molecular Formula:
C9H14O2
Molecular Weight:
154.2063
IUPAC Name:
(4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
InChI:
InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2/t7-,8-/m0/s1
InChI Key:
AYMWCZFEDLLHMI-YUMQZZPRSA-N
SMILES:
O=C1OC[C@@H]2[C@@H](C1)CCCC2
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
154.099g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
154.209g/mol
Monoisotopic Mass:
154.099g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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