(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione

C15H16BNO4 — CID 153438590

IUPAC(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESO=C1C[N+]23CCC[C@H]2C(=O)O[B-]3(/C=C/c2ccccc2)O1
InChIInChI=1S/C15H16BNO4/c18-14-11-17-10-4-7-13(17)15(19)21-16(17,20-14)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+/t13-,16?,17?/m0/s1
InChIKeyKSXFUMGVGNMZBX-BXRTUHBBSA-N
MW285.11 g/mol
LogP1.27
Rot. Bonds2

About (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione

(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione (PubChem CID 153438590) has the molecular formula C15H16BNO4 and a molecular weight of 285.11 g/mol. Its IUPAC name is (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione.

Molecular Properties

Compound Name(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione
PubChem CID153438590
Molecular FormulaC15H16BNO4
Molecular Weight285.11 g/mol
Exact Mass285.12
IUPAC Name(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESO=C1C[N+]23CCC[C@H]2C(=O)O[B-]3(/C=C/c2ccccc2)O1
InChIInChI=1S/C15H16BNO4/c18-14-11-17-10-4-7-13(17)15(19)21-16(17,20-14)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+/t13-,16?,17?/m0/s1
InChIKeyKSXFUMGVGNMZBX-BXRTUHBBSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione with MolForge

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Related Compounds

methane;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 157354899
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
3-[(1S)-1-cyclohexylethyl]-2-hydroxy-3-(2-oxopropyl)-2-[(E)-2-phenylethenyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 140637612
carbon dioxide;2-(dimethylamino)acetic acid;5-methyl-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;[(E)-2-phenylethenyl]boronic acid
CID 159387092
5-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-(3-phenyloxiran-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;methane
CID 160783028
(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione
CID 98547363
3-hydroxy-4-(2-phenylethenyl)oxolane-2,5-dione
CID 137333511
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
2-[(E)-2-phenylethenyl]cyclobutan-1-one
CID 131241395
(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 140732165
pyrrolidine-2,5-dione;stilbene
CID 70488570
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961

Frequently Asked Questions

What is the IUPAC name of (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione?
The IUPAC name of (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione (CID 153438590) is (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione.
What is the SMILES notation for (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione?
The canonical SMILES for (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione is O=C1C[N+]23CCC[C@H]2C(=O)O[B-]3(/C=C/c2ccccc2)O1.
What is the InChIKey of (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione?
The InChIKey is KSXFUMGVGNMZBX-BXRTUHBBSA-N. The full InChI is InChI=1S/C15H16BNO4/c18-14-11-17-10-4-7-13(17)15(19)21-16(17,20-14)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+/t13-,16?,17?/m0/s1.
What are the key properties of (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione?
(8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione has a molecular weight of 285.11 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-[(E)-2-phenylethenyl]-4,6-dioxa-1-azonia-5-boranuidatricyclo[6.3.0.01,5]undecane-3,7-dione is sourced from PubChem (CID 153438590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).