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

C21H37B — CID 10935472

IUPACmethyl-[(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
SMILESCB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@H](C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H37B/c1-12-8-19(17-11-15(12)21(17,5)6)22(7)18-10-14-9-16(13(18)2)20(14,3)4/h12-19H,8-11H2,1-7H3/t12-,13+,14-,15+,16+,17-,18+,19+/m0/s1
InChIKeyVSYOVNJUILRGDQ-CHDJAYLVSA-N
MW300.34 g/mol
LogP6.26
Rot. Bonds2

About 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

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 (PubChem CID 10935472) has the molecular formula C21H37B and a molecular weight of 300.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl-[(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
PubChem CID10935472
Molecular FormulaC21H37B
Molecular Weight300.34 g/mol
Exact Mass300.30
IUPAC Namemethyl-[(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
SMILESCB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@H](C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H37B/c1-12-8-19(17-11-15(12)21(17,5)6)22(7)18-10-14-9-16(13(18)2)20(14,3)4/h12-19H,8-11H2,1-7H3/t12-,13+,14-,15+,16+,17-,18+,19+/m0/s1
InChIKeyVSYOVNJUILRGDQ-CHDJAYLVSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.34
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
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
dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
CID 11383101
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
CID 123940656
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
3-methylbutan-2-yl-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 135048539
prop-2-enyl-bis[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 11301827
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906549
cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 131843452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@H](C)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 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?
The InChIKey is VSYOVNJUILRGDQ-CHDJAYLVSA-N. The full InChI is InChI=1S/C21H37B/c1-12-8-19(17-11-15(12)21(17,5)6)22(7)18-10-14-9-16(13(18)2)20(14,3)4/h12-19H,8-11H2,1-7H3/t12-,13+,14-,15+,16+,17-,18+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 300.34 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10935472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).