(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

C21H28BNO5 — CID 123598816

IUPAC(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-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)C1OC1c1ccccc1
InChIInChI=1S/C21H28BNO5/c1-14(15-8-4-2-5-9-15)23-12-17(18(24)13-23)21(25)28-22(23,26)20-19(27-20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15,17,19-20,26H,2,4-5,8-9,12-13H2,1H3/t14?,17?,19?,20?,22?,23-/m1/s1
InChIKeyHTOXFDHZZNMCTO-CCZMOBIESA-N
MW385.27 g/mol
LogP2.14
Rot. Bonds4

About (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (PubChem CID 123598816) has the molecular formula C21H28BNO5 and a molecular weight of 385.27 g/mol. Its IUPAC name is (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

Molecular Properties

Compound Name(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
PubChem CID123598816
Molecular FormulaC21H28BNO5
Molecular Weight385.27 g/mol
Exact Mass385.21
IUPAC Name(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-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)C1OC1c1ccccc1
InChIInChI=1S/C21H28BNO5/c1-14(15-8-4-2-5-9-15)23-12-17(18(24)13-23)21(25)28-22(23,26)20-19(27-20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15,17,19-20,26H,2,4-5,8-9,12-13H2,1H3/t14?,17?,19?,20?,22?,23-/m1/s1
InChIKeyHTOXFDHZZNMCTO-CCZMOBIESA-N
XLogP2.14
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The IUPAC name of (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (CID 123598816) is (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.
What is the SMILES notation for (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The canonical SMILES for (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-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)C1OC1c1ccccc1.
What is the InChIKey of (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The InChIKey is HTOXFDHZZNMCTO-CCZMOBIESA-N. The full InChI is InChI=1S/C21H28BNO5/c1-14(15-8-4-2-5-9-15)23-12-17(18(24)13-23)21(25)28-22(23,26)20-19(27-20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15,17,19-20,26H,2,4-5,8-9,12-13H2,1H3/t14?,17?,19?,20?,22?,23-/m1/s1.
What are the key properties of (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione has a molecular weight of 385.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is sourced from PubChem (CID 123598816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).