[(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol

C6H13BO3 — CID 174327489

IUPAC[(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol
SMILESCCB1OCC[C@@H](CO)O1
InChIInChI=1S/C6H13BO3/c1-2-7-9-4-3-6(5-8)10-7/h6,8H,2-5H2,1H3/t6-/m0/s1
InChIKeyGRYNEOVLQGTTEY-LURJTMIESA-N
MW143.98 g/mol
LogP0.29
Rot. Bonds2

About [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol

[(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol (PubChem CID 174327489) has the molecular formula C6H13BO3 and a molecular weight of 143.98 g/mol. Its IUPAC name is [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol.

Molecular Properties

Compound Name[(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol
PubChem CID174327489
Molecular FormulaC6H13BO3
Molecular Weight143.98 g/mol
Exact Mass144.10
IUPAC Name[(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol
SMILESCCB1OCC[C@@H](CO)O1
InChIInChI=1S/C6H13BO3/c1-2-7-9-4-3-6(5-8)10-7/h6,8H,2-5H2,1H3/t6-/m0/s1
InChIKeyGRYNEOVLQGTTEY-LURJTMIESA-N
XLogP0.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.98
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol?
The IUPAC name of [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol (CID 174327489) is [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol.
What is the SMILES notation for [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol?
The canonical SMILES for [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol is CCB1OCC[C@@H](CO)O1.
What is the InChIKey of [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol?
The InChIKey is GRYNEOVLQGTTEY-LURJTMIESA-N. The full InChI is InChI=1S/C6H13BO3/c1-2-7-9-4-3-6(5-8)10-7/h6,8H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol?
[(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol has a molecular weight of 143.98 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-ethyl-1,3,2-dioxaborinan-4-yl]methanol is sourced from PubChem (CID 174327489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).