6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C20H24BNO4 — CID 155763622

IUPAC6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESO=C1CN(CC2CCC3CC2C3)CC(=O)OB(/C=C/c2ccccc2)O1
InChIInChI=1S/C20H24BNO4/c23-19-13-22(12-17-7-6-16-10-18(17)11-16)14-20(24)26-21(25-19)9-8-15-4-2-1-3-5-15/h1-5,8-9,16-18H,6-7,10-14H2/b9-8+
InChIKeyGEVQQHFRDJIQQE-CMDGGOBGSA-N
MW353.23 g/mol
LogP2.57
Rot. Bonds4

About 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 155763622) has the molecular formula C20H24BNO4 and a molecular weight of 353.23 g/mol. Its IUPAC name is 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID155763622
Molecular FormulaC20H24BNO4
Molecular Weight353.23 g/mol
Exact Mass353.18
IUPAC Name6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESO=C1CN(CC2CCC3CC2C3)CC(=O)OB(/C=C/c2ccccc2)O1
InChIInChI=1S/C20H24BNO4/c23-19-13-22(12-17-7-6-16-10-18(17)11-16)14-20(24)26-21(25-19)9-8-15-4-2-1-3-5-15/h1-5,8-9,16-18H,6-7,10-14H2/b9-8+
InChIKeyGEVQQHFRDJIQQE-CMDGGOBGSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 162411542
6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 99768911
6-methyl-2-[(E,3S)-3-phenylbut-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 134850978
6-Methyl-2-(3'-methyl-[1,1'-biphenyl]-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 154702467
2-([1,1'-Biphenyl]-4-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 50896242
1-[(E)-2-phenylethenyl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 56590595
2-[(E)-2-phenylethenyl]-6-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 56590734
6-Methyl-2-[3-(4-methylphenyl)phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 102084097
5-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(2-phenylethenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 123233923
3-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-3-(2-oxopropyl)-2-(2-phenylethenyl)-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 123367444
5-[[(2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(2-phenylethenyl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 123404989
1-(2-phenylethenyl)-5-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 123485548

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 155763622) is 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is O=C1CN(CC2CCC3CC2C3)CC(=O)OB(/C=C/c2ccccc2)O1.
What is the InChIKey of 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is GEVQQHFRDJIQQE-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H24BNO4/c23-19-13-22(12-17-7-6-16-10-18(17)11-16)14-20(24)26-21(25-19)9-8-15-4-2-1-3-5-15/h1-5,8-9,16-18H,6-7,10-14H2/b9-8+.
What are the key properties of 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 353.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[3.1.1]heptanylmethyl)-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 155763622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).