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Home > Other Heterocycles > 99765-60-3
99765-60-3 | 2-({[4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-yl]oxy}methyl)benzoic acid
CAS No: 99765-60-3 Catalog No: AG003W2C MDL No:
Product Description
Catalog Number:
AG003W2C
Chemical Name:
2-({[4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-yl]oxy}methyl)benzoic acid
CAS Number:
99765-60-3
Molecular Formula:
C18H24O5
Molecular Weight:
320.3802
IUPAC Name:
2-[[4-(2-hydroxypropan-2-yl)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]oxymethyl]benzoic acid
InChI:
InChI=1S/C18H24O5/c1-16(2,21)18-9-8-17(3,23-18)14(10-18)22-11-12-6-4-5-7-13(12)15(19)20/h4-7,14,21H,8-11H2,1-3H3,(H,19,20)
InChI Key:
HQJBFLRUMYGNNB-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1COC1CC2(OC1(C)CC2)C(O)(C)C
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
5
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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