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176652-07-6 | 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6-dimethyl-9-(methyl-d3)-, [3R-(3α,5aβ,6β,8aβ,9α,12β,12aR*)]- (9CI)
CAS No: 176652-07-6 Catalog No: AG0024SW MDL No:
Product Description
Catalog Number:
AG0024SW
Chemical Name:
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6-dimethyl-9-(methyl-d3)-, [3R-(3α,5aβ,6β,8aβ,9α,12β,12aR*)]- (9CI)
CAS Number:
176652-07-6
Molecular Formula:
C15H19D3O5
Molecular Weight:
285.3507
IUPAC Name:
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
InChI:
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1/i2D3
InChI Key:
BLUAFEHZUWYNDE-OGUHANSASA-N
SMILES:
O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C([2H])([2H])[2H])CC[C@H]4C)OO3
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
285.166g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
3
Molecular Weight:
285.354g/mol
Monoisotopic Mass:
285.166g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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