[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol

C12H23BO4 — CID 175901557

IUPAC[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol
SMILESCC1(C)OB([C@@H]2[C@H](CO)[C@]2(C)CO)OC1(C)C
InChIInChI=1S/C12H23BO4/c1-10(2)11(3,4)17-13(16-10)9-8(6-14)12(9,5)7-15/h8-9,14-15H,6-7H2,1-5H3/t8-,9+,12-/m0/s1
InChIKeyQPBWNRFQPYGIGY-SBMIAAHKSA-N
MW242.12 g/mol
LogP1.07
Rot. Bonds3

About [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol

[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol (PubChem CID 175901557) has the molecular formula C12H23BO4 and a molecular weight of 242.12 g/mol. Its IUPAC name is [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol
PubChem CID175901557
Molecular FormulaC12H23BO4
Molecular Weight242.12 g/mol
Exact Mass242.17
IUPAC Name[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol
SMILESCC1(C)OB([C@@H]2[C@H](CO)[C@]2(C)CO)OC1(C)C
InChIInChI=1S/C12H23BO4/c1-10(2)11(3,4)17-13(16-10)9-8(6-14)12(9,5)7-15/h8-9,14-15H,6-7H2,1-5H3/t8-,9+,12-/m0/s1
InChIKeyQPBWNRFQPYGIGY-SBMIAAHKSA-N
XLogP1.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 51.07
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 [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol?
The IUPAC name of [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol (CID 175901557) is [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol.
What is the SMILES notation for [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol?
The canonical SMILES for [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol is CC1(C)OB([C@@H]2[C@H](CO)[C@]2(C)CO)OC1(C)C.
What is the InChIKey of [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol?
The InChIKey is QPBWNRFQPYGIGY-SBMIAAHKSA-N. The full InChI is InChI=1S/C12H23BO4/c1-10(2)11(3,4)17-13(16-10)9-8(6-14)12(9,5)7-15/h8-9,14-15H,6-7H2,1-5H3/t8-,9+,12-/m0/s1.
What are the key properties of [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol?
[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol has a molecular weight of 242.12 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol is sourced from PubChem (CID 175901557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).