2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C19H30BNO4 — CID 176666786

IUPAC2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H30BNO4/c1-12-8-15(20-24-18(4,5)19(6,7)25-20)11-21-17(12)23-16-9-13(2)22-14(3)10-16/h8,11,13-14,16H,9-10H2,1-7H3/t13-,14+,16?
InChIKeyPARVXHIBYDBHSD-MZBDJJRSSA-N
MW347.26 g/mol
LogP3.02
Rot. Bonds3

About 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 176666786) has the molecular formula C19H30BNO4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID176666786
Molecular FormulaC19H30BNO4
Molecular Weight347.26 g/mol
Exact Mass347.23
IUPAC Name2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H30BNO4/c1-12-8-15(20-24-18(4,5)19(6,7)25-20)11-21-17(12)23-16-9-13(2)22-14(3)10-16/h8,11,13-14,16H,9-10H2,1-7H3/t13-,14+,16?
InChIKeyPARVXHIBYDBHSD-MZBDJJRSSA-N
XLogP3.02
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 174095079
3-methyl-2-(4-methylpiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 131481190
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58042491
3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine
CID 58042355
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
2-(3-methoxyphenyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 52988020
2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155646023
[2-(2,6-dimethyloxan-4-yl)oxy-5-fluoro-3-pyridinyl]methanol
CID 114034719

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 176666786) is 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is PARVXHIBYDBHSD-MZBDJJRSSA-N. The full InChI is InChI=1S/C19H30BNO4/c1-12-8-15(20-24-18(4,5)19(6,7)25-20)11-21-17(12)23-16-9-13(2)22-14(3)10-16/h8,11,13-14,16H,9-10H2,1-7H3/t13-,14+,16?.
What are the key properties of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 347.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 176666786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).