boric acid;cyclohexane-1,3,5-triol

C6H15BO6 — CID 67659850

IUPACboric acid;cyclohexane-1,3,5-triol
SMILESOB(O)O.OC1CC(O)CC(O)C1
InChIInChI=1S/C6H12O3.BH3O3/c7-4-1-5(8)3-6(9)2-4;2-1(3)4/h4-9H,1-3H2;2-4H
InChIKeyAHYFSZUAJWZNKD-UHFFFAOYSA-N
MW193.99 g/mol
LogP-2.80
Rot. Bonds

About boric acid;cyclohexane-1,3,5-triol

boric acid;cyclohexane-1,3,5-triol (PubChem CID 67659850) has the molecular formula C6H15BO6 and a molecular weight of 193.99 g/mol. Its IUPAC name is boric acid;cyclohexane-1,3,5-triol.

Molecular Properties

Compound Nameboric acid;cyclohexane-1,3,5-triol
PubChem CID67659850
Molecular FormulaC6H15BO6
Molecular Weight193.99 g/mol
Exact Mass194.10
IUPAC Nameboric acid;cyclohexane-1,3,5-triol
SMILESOB(O)O.OC1CC(O)CC(O)C1
InChIInChI=1S/C6H12O3.BH3O3/c7-4-1-5(8)3-6(9)2-4;2-1(3)4/h4-9H,1-3H2;2-4H
InChIKeyAHYFSZUAJWZNKD-UHFFFAOYSA-N
XLogP-2.80
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500193.99
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclobutane-1,3-diol
CID 175518786
5-chlorocyclohexane-1,3-diol
CID 143560597
cyclohexane-1,3,5-triol;ethanol
CID 143582059
cis-(1R,2S)-cyclopentane-1,2,4-triol
CID 11073392
5-aminocyclohexane-1,3-diol;hydrochloride
CID 172581218
5-(methylamino)cyclohexane-1,3-diol
CID 69462878
cis-(1R,3S)-cyclohexane-1,3-diol
CID 6432741
trans-(1R,3R)-cyclohexane-1,2,3,5-tetrol
CID 45102944
trans-(1R,3R)-cyclohexane-1,3-diol
CID 6950744
cis-(1S,3R)-5-(trifluoromethyl)cyclohexane-1,3-diol
CID 99986355
boric acid
CID 173080807
potassium cyclohexane-1,3-diol
CID 22067166

Frequently Asked Questions

What is the IUPAC name of boric acid;cyclohexane-1,3,5-triol?
The IUPAC name of boric acid;cyclohexane-1,3,5-triol (CID 67659850) is boric acid;cyclohexane-1,3,5-triol.
What is the SMILES notation for boric acid;cyclohexane-1,3,5-triol?
The canonical SMILES for boric acid;cyclohexane-1,3,5-triol is OB(O)O.OC1CC(O)CC(O)C1.
What is the InChIKey of boric acid;cyclohexane-1,3,5-triol?
The InChIKey is AHYFSZUAJWZNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.BH3O3/c7-4-1-5(8)3-6(9)2-4;2-1(3)4/h4-9H,1-3H2;2-4H.
What are the key properties of boric acid;cyclohexane-1,3,5-triol?
boric acid;cyclohexane-1,3,5-triol has a molecular weight of 193.99 g/mol, XLogP of -2.80, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;cyclohexane-1,3,5-triol is sourced from PubChem (CID 67659850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).