[6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol

C7H15BO4 — CID 123206771

IUPAC[6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol
SMILESCB1OCC(CO)C(CO)CO1
InChIInChI=1S/C7H15BO4/c1-8-11-4-6(2-9)7(3-10)5-12-8/h6-7,9-10H,2-5H2,1H3
InChIKeyRWWYEYHMDSETLD-UHFFFAOYSA-N
MW174.00 g/mol
LogP-0.63
Rot. Bonds2

About [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol

[6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol (PubChem CID 123206771) has the molecular formula C7H15BO4 and a molecular weight of 174.00 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol
PubChem CID123206771
Molecular FormulaC7H15BO4
Molecular Weight174.00 g/mol
Exact Mass174.11
IUPAC Name[6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol
SMILESCB1OCC(CO)C(CO)CO1
InChIInChI=1S/C7H15BO4/c1-8-11-4-6(2-9)7(3-10)5-12-8/h6-7,9-10H,2-5H2,1H3
InChIKeyRWWYEYHMDSETLD-UHFFFAOYSA-N
XLogP-0.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.00
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol?
The IUPAC name of [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol (CID 123206771) is [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol.
What is the SMILES notation for [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol?
The canonical SMILES for [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol is CB1OCC(CO)C(CO)CO1.
What is the InChIKey of [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol?
The InChIKey is RWWYEYHMDSETLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO4/c1-8-11-4-6(2-9)7(3-10)5-12-8/h6-7,9-10H,2-5H2,1H3.
What are the key properties of [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol?
[6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol has a molecular weight of 174.00 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2-methyl-1,3,2-dioxaborepan-5-yl]methanol is sourced from PubChem (CID 123206771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).