(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol

C22H28BNO4 — CID 123970903

IUPAC(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCC1(C)C2C[C@H]1CCC2CN1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1
InChIInChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,14-15,17-19,25-26H,8-9,12-13H2,1-2H3/b11-10?,20-14-,21-15?/t17?,18-,19?/m1/s1
InChIKeyUZGBGEOWXKGXLX-BIBPMYECSA-N
MW381.28 g/mol
LogP4.86
Rot. Bonds4

About (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123970903) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123970903
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Name(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCC1(C)C2C[C@H]1CCC2CN1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1
InChIInChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,14-15,17-19,25-26H,8-9,12-13H2,1-2H3/b11-10?,20-14-,21-15?/t17?,18-,19?/m1/s1
InChIKeyUZGBGEOWXKGXLX-BIBPMYECSA-N
XLogP4.86
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol with MolForge

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Related Compounds

(4Z)-6-(1-cyclohexylethyl)-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol
CID 123650392
(4Z)-2-(2-phenylethenyl)-6-[(1R,2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocine-4,8-diol
CID 123839409
6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 140637630
[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-[2-[hydroxy-[(E)-2-phenylethenyl]boranyl]oxy-2-oxoethyl]-methanidyl-(2-oxopropyl)azanium
CID 141648740
6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-6-methanidyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocan-6-ium-4,8-dione
CID 141648744
6-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxa-6-aza-2-boranuidacyclooctane-4,8-dione
CID 153438581
6-[[(2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 173578458
6-[[(1R,2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 173880756

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol (CID 123970903) is (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol is CC1(C)C2C[C@H]1CCC2CN1C=C(O)OB(C=Cc2ccccc2)O/C(O)=C\1.
What is the InChIKey of (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is UZGBGEOWXKGXLX-BIBPMYECSA-N. The full InChI is InChI=1S/C22H28BNO4/c1-22(2)18-9-8-17(19(22)12-18)13-24-14-20(25)27-23(28-21(26)15-24)11-10-16-6-4-3-5-7-16/h3-7,10-11,14-15,17-19,25-26H,8-9,12-13H2,1-2H3/b11-10?,20-14-,21-15?/t17?,18-,19?/m1/s1.
What are the key properties of (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 381.28 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-phenylethenyl)-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123970903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).