9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane

C21H37B — CID 102070288

IUPAC9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
SMILESCC(C)C[C@H]1[C@H](B2C3CCCC2CCC3)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H37B/c1-14(2)11-18-19-12-15(21(19,3)4)13-20(18)22-16-7-5-8-17(22)10-6-9-16/h14-20H,5-13H2,1-4H3/t15-,16?,17?,18-,19+,20-/m1/s1
InChIKeyDUSCDKXYPZVQQX-WKCOYJEBSA-N
MW300.34 g/mol
LogP6.69
Rot. Bonds3

About 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane

9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane (PubChem CID 102070288) has the molecular formula C21H37B and a molecular weight of 300.34 g/mol. Its IUPAC name is 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
PubChem CID102070288
Molecular FormulaC21H37B
Molecular Weight300.34 g/mol
Exact Mass300.30
IUPAC Name9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
SMILESCC(C)C[C@H]1[C@H](B2C3CCCC2CCC3)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H37B/c1-14(2)11-18-19-12-15(21(19,3)4)13-20(18)22-16-7-5-8-17(22)10-6-9-16/h14-20H,5-13H2,1-4H3/t15-,16?,17?,18-,19+,20-/m1/s1
InChIKeyDUSCDKXYPZVQQX-WKCOYJEBSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.34
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane with MolForge

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Related Compounds

9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
CID 155885405
2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 135048472
1,3-dimethyl-2-(2-methylpropyl)cyclohexane
CID 91143805
6-(2-methylpropyl)bicyclo[3.1.0]hexane
CID 154519615
2-(2-methoxyethyl)-6,6-dimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 176760484
[(1S,2R,3R,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 58892133
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003
(1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane
CID 154714379
7-(2-methylpropyl)-6-azabicyclo[3.1.1]heptane
CID 146555370
2-(2-methylpropyl)bicyclo[1.1.0]butane
CID 123355318
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane (CID 102070288) is 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane is CC(C)C[C@H]1[C@H](B2C3CCCC2CCC3)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is DUSCDKXYPZVQQX-WKCOYJEBSA-N. The full InChI is InChI=1S/C21H37B/c1-14(2)11-18-19-12-15(21(19,3)4)13-20(18)22-16-7-5-8-17(22)10-6-9-16/h14-20H,5-13H2,1-4H3/t15-,16?,17?,18-,19+,20-/m1/s1.
What are the key properties of 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane?
9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 300.34 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 102070288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).