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Home > Other Heterocycles > 99827-44-8
99827-44-8 | 2-[({(1r,2s)-4-[(2r)-1-hydroxypropan-2-yl]-1-methyl-7-oxabicyclo[2.2.1]hept-2-yl}oxy)methyl]benzoic acid
CAS No: 99827-44-8 Catalog No: AG003W7J MDL No:
Product Description
Catalog Number:
AG003W7J
Chemical Name:
2-[({(1r,2s)-4-[(2r)-1-hydroxypropan-2-yl]-1-methyl-7-oxabicyclo[2.2.1]hept-2-yl}oxy)methyl]benzoic acid
CAS Number:
99827-44-8
Molecular Formula:
C18H24O5
Molecular Weight:
320.3802
IUPAC Name:
2-[[(1R,2S)-4-[(2R)-1-hydroxypropan-2-yl]-1-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]benzoic acid
InChI:
InChI=1S/C18H24O5/c1-12(10-19)18-8-7-17(2,23-18)15(9-18)22-11-13-5-3-4-6-14(13)16(20)21/h3-6,12,15,19H,7-11H2,1-2H3,(H,20,21)/t12-,15+,17-,18?/m1/s1
InChI Key:
YOGGXQIGRTZOQH-SIYGNZJNSA-N
SMILES:
OC[C@H](C12CC[C@@](O2)([C@H](C1)OCc1ccccc1C(=O)O)C)C
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
320.162g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
320.385g/mol
Monoisotopic Mass:
320.162g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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