[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid

C10H21BO3 — CID 99738331

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OB(O)O
InChIInChI=1S/C10H21BO3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10,12-13H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyGNMGRDDGGNNGPH-AEJSXWLSSA-N
MW200.09 g/mol
LogP1.43
Rot. Bonds3

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid (PubChem CID 99738331) has the molecular formula C10H21BO3 and a molecular weight of 200.09 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid
PubChem CID99738331
Molecular FormulaC10H21BO3
Molecular Weight200.09 g/mol
Exact Mass200.16
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OB(O)O
InChIInChI=1S/C10H21BO3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10,12-13H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyGNMGRDDGGNNGPH-AEJSXWLSSA-N
XLogP1.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.09
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethane-1,1-diol
CID 143659959
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
methyl-tris[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]silane
CID 101270451
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
trimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysilane
CID 11138915
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid (CID 99738331) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OB(O)O.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid?
The InChIKey is GNMGRDDGGNNGPH-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H21BO3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10,12-13H,4-6H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid has a molecular weight of 200.09 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid is sourced from PubChem (CID 99738331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).