boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol

C7H17BO12 — CID 172857542

IUPACboric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.OB(O)O.OCC(O)CO
InChIInChI=1S/C4H6O6.C3H8O3.BH3O3/c5-1(3(7)8)2(6)4(9)10;4-1-3(6)2-5;2-1(3)4/h1-2,5-6H,(H,7,8)(H,9,10);3-6H,1-2H2;2-4H/t1-,2-;;/m1../s1
InChIKeyYXLBUAUUZZKSST-OLXYHTOASA-N
MW304.01 g/mol
LogP-5.84
Rot. Bonds5

About boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol

boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol (PubChem CID 172857542) has the molecular formula C7H17BO12 and a molecular weight of 304.01 g/mol. Its IUPAC name is boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol.

Molecular Properties

Compound Nameboric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol
PubChem CID172857542
Molecular FormulaC7H17BO12
Molecular Weight304.01 g/mol
Exact Mass304.08
IUPAC Nameboric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.OB(O)O.OCC(O)CO
InChIInChI=1S/C4H6O6.C3H8O3.BH3O3/c5-1(3(7)8)2(6)4(9)10;4-1-3(6)2-5;2-1(3)4/h1-2,5-6H,(H,7,8)(H,9,10);3-6H,1-2H2;2-4H/t1-,2-;;/m1../s1
InChIKeyYXLBUAUUZZKSST-OLXYHTOASA-N
XLogP-5.84
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.01
LogP ≤ 5-5.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 174817695
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alumane;2,3-dihydroxybutanedioic acid
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CID 175721627
CID 175721627
CID 88745910
CID 88745910
(2R,3S)-2,3-dihydroxybutanedioic acid;zinc
CID 175911129
2,3-dihydroxybutanedioic acid;iron(2+)
CID 3083786
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278
2,4-dihydroxy-3-(hydroxymethyl)butanoic acid
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CID 158983887

Frequently Asked Questions

What is the IUPAC name of boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol?
The IUPAC name of boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol (CID 172857542) is boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol.
What is the SMILES notation for boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol?
The canonical SMILES for boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol is O=C(O)[C@H](O)[C@@H](O)C(=O)O.OB(O)O.OCC(O)CO.
What is the InChIKey of boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol?
The InChIKey is YXLBUAUUZZKSST-OLXYHTOASA-N. The full InChI is InChI=1S/C4H6O6.C3H8O3.BH3O3/c5-1(3(7)8)2(6)4(9)10;4-1-3(6)2-5;2-1(3)4/h1-2,5-6H,(H,7,8)(H,9,10);3-6H,1-2H2;2-4H/t1-,2-;;/m1../s1.
What are the key properties of boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol?
boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol has a molecular weight of 304.01 g/mol, XLogP of -5.84, 5 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol is sourced from PubChem (CID 172857542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).