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17398-00-4 | 2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-[(2S,3S)-3-methyl-2-oxiranyl]-, (5S,6R)-
CAS No: 17398-00-4 Catalog No: AG001ZCT MDL No:
Product Description
Catalog Number:
AG001ZCT
Chemical Name:
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-[(2S,3S)-3-methyl-2-oxiranyl]-, (5S,6R)-
CAS Number:
17398-00-4
Molecular Formula:
C9H12O4
Molecular Weight:
184.1892
IUPAC Name:
(2R,3S)-3-hydroxy-2-methyl-5-[(2S,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
InChI:
InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m1/s1
InChI Key:
RCAULRNMJFUWRP-HETMPLHPSA-N
SMILES:
O[C@H]1C=C(C(=O)O[C@@H]1C)[C@@H]1O[C@H]1C
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
184.074g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
184.191g/mol
Monoisotopic Mass:
184.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
59.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Pentaketides relating to aspinonene and dihydroaspyrone from a marine-derived fungus, Aspergillus ostianus. | Journal of natural products 20071201 |
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