2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole

C18H18B2O4 — CID 139249437

IUPAC2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole
SMILESc1ccc2c(c1)OB([C@H]1CCCC[C@H]1B1Oc3ccccc3O1)O2
InChIInChI=1S/C18H18B2O4/c1-2-8-14(20-23-17-11-5-6-12-18(17)24-20)13(7-1)19-21-15-9-3-4-10-16(15)22-19/h3-6,9-14H,1-2,7-8H2/t13-,14+
InChIKeyLMCMORWCFPJMOY-OKILXGFUSA-N
MW319.96 g/mol
LogP4.22
Rot. Bonds2

About 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole

2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole (PubChem CID 139249437) has the molecular formula C18H18B2O4 and a molecular weight of 319.96 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole
PubChem CID139249437
Molecular FormulaC18H18B2O4
Molecular Weight319.96 g/mol
Exact Mass320.14
IUPAC Name2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole
SMILESc1ccc2c(c1)OB([C@H]1CCCC[C@H]1B1Oc3ccccc3O1)O2
InChIInChI=1S/C18H18B2O4/c1-2-8-14(20-23-17-11-5-6-12-18(17)24-20)13(7-1)19-21-15-9-3-4-10-16(15)22-19/h3-6,9-14H,1-2,7-8H2/t13-,14+
InChIKeyLMCMORWCFPJMOY-OKILXGFUSA-N
XLogP4.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.96
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1,2-dimethylcyclohexyl]-1,3,2-benzodioxaborole
CID 10823325
(7R,9S)-2,8-diphenyl-2,8-diboratricyclo[7.3.0.03,7]dodecane
CID 140958135
1'-cyclohexylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 58035370
1,8-dithioniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
CID 10929152
[1-(2-cyclohexylphenyl)cyclobutyl]methanamine
CID 117360932
(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
CID 124629415
3-(1,3,2-benzodioxaborol-2-yl)propan-1-amine
CID 10845018
(6aR,10aR)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzoxepine
CID 15689069
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 101459378
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
1-cyclohexyl-2-methyl-10H-phenoxazine
CID 91149715
(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
CID 54857340

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole (CID 139249437) is 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole is c1ccc2c(c1)OB([C@H]1CCCC[C@H]1B1Oc3ccccc3O1)O2.
What is the InChIKey of 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole?
The InChIKey is LMCMORWCFPJMOY-OKILXGFUSA-N. The full InChI is InChI=1S/C18H18B2O4/c1-2-8-14(20-23-17-11-5-6-12-18(17)24-20)13(7-1)19-21-15-9-3-4-10-16(15)22-19/h3-6,9-14H,1-2,7-8H2/t13-,14+.
What are the key properties of 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole?
2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole has a molecular weight of 319.96 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 139249437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).