1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;1,3,5,7-tetrahydroxy-2,4,6,8,9-pentaoxa-3,7-dibora-1,5-diboranuidabicyclo[3.3.1]nonane;octahydrate

2.1.2 InChI

InChI=1S/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q-2;2*+1;;;;;;;;

2.1.3 InChI Key

OQSOCUIYOAGFKW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

B1(O[B-]2(OB(O[B-](O1)(O2)O)O)O)O.O.O.O.O.O.O.O.O.[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chebi:38888

2. Na2[b4o5(oh)4].8h2o

3. Q27118018

4. Sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/8)

5. Disodium;1,3,5,7-tetrahydroxy-2,4,6,8,9-pentaoxa-3,7-dibora-1,5-diboranuidabicyclo[3.3.1]nonane;octahydrate

2.3 Create Date

2007-08-31

3 Chemical and Physical Properties

Molecular Formula	B₄H₂₀Na₂O₁₇
Molecular Weight	381.4 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	0
Exact Mass	382.0868084 g/mol
Monoisotopic Mass	382.0868084 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	182
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	11

Sodium Borate, Acs