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Home > Other Heterocycles > 128129-58-8
128129-58-8 | Spiro[6H-4,9a-methanocyclopent[d]oxocin-6,3'-oxetane]-2,2',8(1H,9H)-trione, tetrahydro-1,6a-dihydroxy-5,9-dimethyl-, (1R,3'R,4R,5S,6aR,9S,9aS)-
CAS No: 128129-58-8 Catalog No: AG000XU2 MDL No:
Product Description
Catalog Number:
AG000XU2
Chemical Name:
Spiro[6H-4,9a-methanocyclopent[d]oxocin-6,3'-oxetane]-2,2',8(1H,9H)-trione, tetrahydro-1,6a-dihydroxy-5,9-dimethyl-, (1R,3'R,4R,5S,6aR,9S,9aS)-
CAS Number:
128129-58-8
Molecular Formula:
C15H18O7
Molecular Weight:
310.2992
IUPAC Name:
(2R,5S,7R,8S,11R)-5,11-dihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',3,10-trione
InChI:
InChI=1S/C15H18O7/c1-6-8(16)3-15(20)13(6)4-9(22-11(18)10(13)17)7(2)14(15)5-21-12(14)19/h6-7,9-10,17,20H,3-5H2,1-2H3/t6-,7-,9-,10-,13?,14?,15-/m0/s1
InChI Key:
PKSKJUUWVGTFQJ-YLJFTQHESA-N
SMILES:
O=C1C[C@]2([C@]3([C@@H]1C)C[C@H]([C@H]([C@]12COC1=O)C)OC(=O)[C@@H]3O)O
Properties
Complexity:
615
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
310.105g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.302g/mol
Monoisotopic Mass:
310.105g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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