cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C17H31BO — CID 131843452

IUPACcyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCOB(C1CCCCC1)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C17H31BO/c1-12-15-10-13(17(15,2)3)11-16(12)18(19-4)14-8-6-5-7-9-14/h12-16H,5-11H2,1-4H3/t12-,13+,15-,16-/m1/s1
InChIKeyBKXWXTGKRZUPAW-OCVGTWLNSA-N
MW262.25 g/mol
LogP5.03
Rot. Bonds3

About cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 131843452) has the molecular formula C17H31BO and a molecular weight of 262.25 g/mol. Its IUPAC name is cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Namecyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID131843452
Molecular FormulaC17H31BO
Molecular Weight262.25 g/mol
Exact Mass262.25
IUPAC Namecyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESCOB(C1CCCCC1)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C17H31BO/c1-12-15-10-13(17(15,2)3)11-16(12)18(19-4)14-8-6-5-7-9-14/h12-16H,5-11H2,1-4H3/t12-,13+,15-,16-/m1/s1
InChIKeyBKXWXTGKRZUPAW-OCVGTWLNSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane with MolForge

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Related Compounds

methoxy-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 124762137
dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
[(1R,2R)-2-chloro-1-cyclohexylbut-3-enoxy]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 15259159
dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
CID 11383101
3-methylbutan-2-yl-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 135048539
propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
CID 123940656
methyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 10935472
prop-2-enyl-bis[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 11301827
chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 90207888
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
[(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 100967633
hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906549

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 131843452) is cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is COB(C1CCCCC1)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is BKXWXTGKRZUPAW-OCVGTWLNSA-N. The full InChI is InChI=1S/C17H31BO/c1-12-15-10-13(17(15,2)3)11-16(12)18(19-4)14-8-6-5-7-9-14/h12-16H,5-11H2,1-4H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 262.25 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 131843452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).