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130525-39-2 | 9H-Xanthene-4,5-dicarboxylic acid, 2,7-bis(1,1-dimethylethyl)-9,9-dimethyl-
CAS No: 130525-39-2 Catalog No: AG000UKG MDL No:
Product Description
Catalog Number:
AG000UKG
Chemical Name:
9H-Xanthene-4,5-dicarboxylic acid, 2,7-bis(1,1-dimethylethyl)-9,9-dimethyl-
CAS Number:
130525-39-2
Molecular Formula:
C25H30O5
Molecular Weight:
410.5027
IUPAC Name:
2,7-ditert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid
InChI:
InChI=1S/C25H30O5/c1-23(2,3)13-9-15(21(26)27)19-17(11-13)25(7,8)18-12-14(24(4,5)6)10-16(22(28)29)20(18)30-19/h9-12H,1-8H3,(H,26,27)(H,28,29)
InChI Key:
VJSNHUACDSJJCU-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc2c1Oc1c(cc(cc1C2(C)C)C(C)(C)C)C(=O)O)C(C)(C)C
Properties
Complexity:
627
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.209g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
410.51g/mol
Monoisotopic Mass:
410.209g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
Literature
| Title | Journal |
|---|---|
| Coplanar recognition by a Rebek cleft is provided by cooperative structural effects involving a combination of O-H...O, O-H...N, and C-H...O forces. | Organic letters 20010503 |
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