5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C20H26BNO4 — CID 140637617

IUPAC5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC[C@@H](C1CCCCC1)[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2
InChIInChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(22,26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3/b13-12+/t16-,21?,22?/m0/s1
InChIKeyQVJQIFLLKGQNHH-WJPXIKEPSA-N
MW355.24 g/mol
LogP3.08
Rot. Bonds4

About 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 140637617) has the molecular formula C20H26BNO4 and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID140637617
Molecular FormulaC20H26BNO4
Molecular Weight355.24 g/mol
Exact Mass355.20
IUPAC Name5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC[C@@H](C1CCCCC1)[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2
InChIInChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(22,26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3/b13-12+/t16-,21?,22?/m0/s1
InChIKeyQVJQIFLLKGQNHH-WJPXIKEPSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 140637617) is 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is C[C@@H](C1CCCCC1)[N+]12CC(=O)O[B-]1(/C=C/c1ccccc1)OC(=O)C2.
What is the InChIKey of 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is QVJQIFLLKGQNHH-WJPXIKEPSA-N. The full InChI is InChI=1S/C20H26BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(22,26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16,18H,3,6-7,10-11,14-15H2,1H3/b13-12+/t16-,21?,22?/m0/s1.
What are the key properties of 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 355.24 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-cyclohexylethyl]-1-[(E)-2-phenylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 140637617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).