Name: Name:9H-Xanthene-4,5-dicarboxylic acid, 2,7-bis(1,1-dimethylethyl)-9,9-dimethyl-
Brand: Angene
SKU: AG000UKG
Rating: 90 (10 reviews)

9H-Xanthene-4,5-dicarboxylic acid, 2,7-bis(1,1-dimethylethyl)-9,9-dimethyl-

CAS No.:

130525-39-2

Catalog Number:

AG000UKG

Molecular Formula:

C25H30O5

Molecular Weight:

410.5027

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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

MDL Number:

MFCD00134495

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

410.209g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

410.51g/mol

Monoisotopic Mass:

410.209g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

83.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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

Properties