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88811-73-8 | 2,7-Pyrenediacetic acid, 4,5,9,10-tetrahydro-, dimethyl ester
CAS No: 88811-73-8 Catalog No: AG004CJV MDL No:
Product Description
Catalog Number:
AG004CJV
Chemical Name:
2,7-Pyrenediacetic acid, 4,5,9,10-tetrahydro-, dimethyl ester
CAS Number:
88811-73-8
Molecular Formula:
C22H22O4
Molecular Weight:
350.4077
IUPAC Name:
methyl 2-[7-(2-methoxy-2-oxoethyl)-4,5,9,10-tetrahydropyren-2-yl]acetate
InChI:
InChI=1S/C22H22O4/c1-25-19(23)11-13-7-15-3-5-17-9-14(12-20(24)26-2)10-18-6-4-16(8-13)21(15)22(17)18/h7-10H,3-6,11-12H2,1-2H3
InChI Key:
PGYTXMFUSQMZKH-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cc2CCc3c4c2c(c1)CCc4cc(c3)CC(=O)OC
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.152g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.414g/mol
Monoisotopic Mass:
350.152g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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