bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate

C24H39BO3 — CID 124937601

IUPACbis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate
SMILESC1C[C@H]2C[C@H]1C[C@H]2COB(OC[C@@H]1C[C@H]2CC[C@H]1C2)OC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H39BO3/c1-4-19-7-16(1)10-22(19)13-26-25(27-14-23-11-17-2-5-20(23)8-17)28-15-24-12-18-3-6-21(24)9-18/h16-24H,1-15H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+/m0/s1
InChIKeyVHFSLBYLDULHFW-SNVSEMBOSA-N
MW386.39 g/mol
LogP5.33
Rot. Bonds9

About bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate

bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate (PubChem CID 124937601) has the molecular formula C24H39BO3 and a molecular weight of 386.39 g/mol. Its IUPAC name is bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate.

Molecular Properties

Compound Namebis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate
PubChem CID124937601
Molecular FormulaC24H39BO3
Molecular Weight386.39 g/mol
Exact Mass386.30
IUPAC Namebis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate
SMILESC1C[C@H]2C[C@H]1C[C@H]2COB(OC[C@@H]1C[C@H]2CC[C@H]1C2)OC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C24H39BO3/c1-4-19-7-16(1)10-22(19)13-26-25(27-14-23-11-17-2-5-20(23)8-17)28-15-24-12-18-3-6-21(24)9-18/h16-24H,1-15H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+/m0/s1
InChIKeyVHFSLBYLDULHFW-SNVSEMBOSA-N
XLogP5.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate with MolForge

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Related Compounds

O-(2-bicyclo[2.2.1]heptanylmethyl)hydroxylamine;hydrochloride
CID 67132086
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317
4-(2-bicyclo[2.2.1]heptanylmethoxy)cyclohexan-1-amine
CID 79559458
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
CID 12625652
2-bicyclo[2.2.1]heptanylmethylphosphane
CID 58351251
2-ethylbicyclo[2.2.1]heptane;methane
CID 169189353
2-bicyclo[2.2.1]heptanylmethoxy-ethenyl-dimethylsilane
CID 69411602
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124

Frequently Asked Questions

What is the IUPAC name of bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate?
The IUPAC name of bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate (CID 124937601) is bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate.
What is the SMILES notation for bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate?
The canonical SMILES for bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate is C1C[C@H]2C[C@H]1C[C@H]2COB(OC[C@@H]1C[C@H]2CC[C@H]1C2)OC[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate?
The InChIKey is VHFSLBYLDULHFW-SNVSEMBOSA-N. The full InChI is InChI=1S/C24H39BO3/c1-4-19-7-16(1)10-22(19)13-26-25(27-14-23-11-17-2-5-20(23)8-17)28-15-24-12-18-3-6-21(24)9-18/h16-24H,1-15H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+/m0/s1.
What are the key properties of bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate?
bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate has a molecular weight of 386.39 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl] [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl borate is sourced from PubChem (CID 124937601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).