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17572-85-9 | 1,4-Pentalenediol, octahydro-, 1,4-diacetate, (1R,3aR,4R,6aR)-rel-
CAS No: 17572-85-9 Catalog No: AG00214L MDL No:
Product Description
Catalog Number:
AG00214L
Chemical Name:
1,4-Pentalenediol, octahydro-, 1,4-diacetate, (1R,3aR,4R,6aR)-rel-
CAS Number:
17572-85-9
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
(4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate
InChI:
InChI=1S/C12H18O4/c1-7(13)15-11-5-3-10-9(11)4-6-12(10)16-8(2)14/h9-12H,3-6H2,1-2H3
InChI Key:
HYVIARUUVHVLHF-UHFFFAOYSA-N
SMILES:
CC(=O)O[C@@H]1CC[C@@H]2[C@H]1CC[C@H]2OC(=O)C
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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