3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium

C28H33O21U5 — CID 160716869

IUPAC3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium
SMILESCOC(O)c1cc(C(=O)O)cc(C(O)O)c1.O=C(O)c1cc(C(O)O)cc(C(O)O)c1.O=COc1cc(C(O)O)cc(C(O)O)c1.O=[U](=O)O.[U].[U].[U].[U]
InChIInChI=1S/C10H12O6.2C9H10O6.H2O.2O.5U/c1-16-10(15)7-3-5(8(11)12)2-6(4-7)9(13)14;10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;;/h2-4,8,10-12,15H,1H3,(H,13,14);1-4,8-9,11-14H;1-3,7-8,10-13H,(H,14,15);1H2;;;;;;;/q;;;;;;;;;;+1/p-1
InChIKeyOPLFUWJLYSGKAE-UHFFFAOYSA-M
MW1895.70 g/mol
LogP-2.25
Rot. Bonds11

About 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium

3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium (PubChem CID 160716869) has the molecular formula C28H33O21U5 and a molecular weight of 1895.70 g/mol. Its IUPAC name is 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium.

Molecular Properties

Compound Name3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium
PubChem CID160716869
Molecular FormulaC28H33O21U5
Molecular Weight1895.70 g/mol
Exact Mass1895.41
IUPAC Name3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium
SMILESCOC(O)c1cc(C(=O)O)cc(C(O)O)c1.O=C(O)c1cc(C(O)O)cc(C(O)O)c1.O=COc1cc(C(O)O)cc(C(O)O)c1.O=[U](=O)O.[U].[U].[U].[U]
InChIInChI=1S/C10H12O6.2C9H10O6.H2O.2O.5U/c1-16-10(15)7-3-5(8(11)12)2-6(4-7)9(13)14;10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;;/h2-4,8,10-12,15H,1H3,(H,13,14);1-4,8-9,11-14H;1-3,7-8,10-13H,(H,14,15);1H2;;;;;;;/q;;;;;;;;;;+1/p-1
InChIKeyOPLFUWJLYSGKAE-UHFFFAOYSA-M
XLogP-2.25
TPSA387.03 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001895.70
LogP ≤ 5-2.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium?
The IUPAC name of 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium (CID 160716869) is 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium.
What is the SMILES notation for 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium?
The canonical SMILES for 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium is COC(O)c1cc(C(=O)O)cc(C(O)O)c1.O=C(O)c1cc(C(O)O)cc(C(O)O)c1.O=COc1cc(C(O)O)cc(C(O)O)c1.O=[U](=O)O.[U].[U].[U].[U].
What is the InChIKey of 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium?
The InChIKey is OPLFUWJLYSGKAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O6.2C9H10O6.H2O.2O.5U/c1-16-10(15)7-3-5(8(11)12)2-6(4-7)9(13)14;10-4-15-7-2-5(8(11)12)1-6(3-7)9(13)14;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;;/h2-4,8,10-12,15H,1H3,(H,13,14);1-4,8-9,11-14H;1-3,7-8,10-13H,(H,14,15);1H2;;;;;;;/q;;;;;;;;;;+1/p-1.
What are the key properties of 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium?
3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium has a molecular weight of 1895.70 g/mol, XLogP of -2.25, 11 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dihydroxymethyl)benzoic acid;[3,5-bis(dihydroxymethyl)phenyl] formate;3-(dihydroxymethyl)-5-[hydroxy(methoxy)methyl]benzoic acid;hydroxy(dioxo)uranium;uranium is sourced from PubChem (CID 160716869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).