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162559-03-7 | 1,2-Dioxane-3-propanoic acid, 3,6-dimethyl-6-(8-phenyloctyl)-, (3R,6S)-
CAS No: 162559-03-7 Catalog No: AG001T8I MDL No:
Product Description
Catalog Number:
AG001T8I
Chemical Name:
1,2-Dioxane-3-propanoic acid, 3,6-dimethyl-6-(8-phenyloctyl)-, (3R,6S)-
CAS Number:
162559-03-7
Molecular Formula:
C23H36O4
Molecular Weight:
376.5295
IUPAC Name:
3-[(3R,6S)-3,6-dimethyl-6-(8-phenyloctyl)dioxan-3-yl]propanoic acid
InChI:
InChI=1S/C23H36O4/c1-22(18-19-23(2,27-26-22)17-15-21(24)25)16-11-6-4-3-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-14H,3-6,8,11-12,15-19H2,1-2H3,(H,24,25)/t22-,23-/m0/s1
InChI Key:
WRPATCGRZLPNBQ-GOTSBHOMSA-N
SMILES:
OC(=O)CC[C@@]1(C)CC[C@](OO1)(C)CCCCCCCCc1ccccc1
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
376.261g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
376.537g/mol
Monoisotopic Mass:
376.261g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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