(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

C21H22BNO4 — CID 140732162

IUPAC(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESCC(c1ccccc1)[N@+]12CC(=O)C(C1)C(=O)O[B-]2(O)/C=C/c1ccccc1
InChIInChI=1S/C21H22BNO4/c1-16(18-10-6-3-7-11-18)23-14-19(20(24)15-23)21(25)27-22(23,26)13-12-17-8-4-2-5-9-17/h2-13,16,19,26H,14-15H2,1H3/b13-12+/t16?,19?,22?,23-/m1/s1
InChIKeyQFRUMCHOLZEZRS-RZNJGVAFSA-N
MW363.22 g/mol
LogP2.50
Rot. Bonds4

About (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (PubChem CID 140732162) has the molecular formula C21H22BNO4 and a molecular weight of 363.22 g/mol. Its IUPAC name is (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

Molecular Properties

Compound Name(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
PubChem CID140732162
Molecular FormulaC21H22BNO4
Molecular Weight363.22 g/mol
Exact Mass363.16
IUPAC Name(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESCC(c1ccccc1)[N@+]12CC(=O)C(C1)C(=O)O[B-]2(O)/C=C/c1ccccc1
InChIInChI=1S/C21H22BNO4/c1-16(18-10-6-3-7-11-18)23-14-19(20(24)15-23)21(25)27-22(23,26)13-12-17-8-4-2-5-9-17/h2-13,16,19,26H,14-15H2,1H3/b13-12+/t16?,19?,22?,23-/m1/s1
InChIKeyQFRUMCHOLZEZRS-RZNJGVAFSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The IUPAC name of (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (CID 140732162) is (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.
What is the SMILES notation for (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The canonical SMILES for (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is CC(c1ccccc1)[N@+]12CC(=O)C(C1)C(=O)O[B-]2(O)/C=C/c1ccccc1.
What is the InChIKey of (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The InChIKey is QFRUMCHOLZEZRS-RZNJGVAFSA-N. The full InChI is InChI=1S/C21H22BNO4/c1-16(18-10-6-3-7-11-18)23-14-19(20(24)15-23)21(25)27-22(23,26)13-12-17-8-4-2-5-9-17/h2-13,16,19,26H,14-15H2,1H3/b13-12+/t16?,19?,22?,23-/m1/s1.
What are the key properties of (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
(1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione has a molecular weight of 363.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-hydroxy-2-[(E)-2-phenylethenyl]-1-(1-phenylethyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is sourced from PubChem (CID 140732162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).