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

C25H28BNO6 — CID 123661204

IUPAC(1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESO=C1C[N@+]2(C3CCC[C@@H]3OCc3ccccc3)CC1C(=O)O[B-]2(O)C1OC1c1ccccc1
InChIInChI=1S/C25H28BNO6/c28-21-15-27(20-12-7-13-22(20)31-16-17-8-3-1-4-9-17)14-19(21)25(29)33-26(27,30)24-23(32-24)18-10-5-2-6-11-18/h1-6,8-11,19-20,22-24,30H,7,12-16H2/t19?,20?,22-,23?,24?,26?,27-/m0/s1
InChIKeyUGWXRNKTYXBBAG-LOOGFVCOSA-N
MW449.31 g/mol
LogP2.31
Rot. Bonds6

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

(1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (PubChem CID 123661204) has the molecular formula C25H28BNO6 and a molecular weight of 449.31 g/mol. Its IUPAC name is (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

Molecular Properties

Compound Name(1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
PubChem CID123661204
Molecular FormulaC25H28BNO6
Molecular Weight449.31 g/mol
Exact Mass449.20
IUPAC Name(1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESO=C1C[N@+]2(C3CCC[C@@H]3OCc3ccccc3)CC1C(=O)O[B-]2(O)C1OC1c1ccccc1
InChIInChI=1S/C25H28BNO6/c28-21-15-27(20-12-7-13-22(20)31-16-17-8-3-1-4-9-17)14-19(21)25(29)33-26(27,30)24-23(32-24)18-10-5-2-6-11-18/h1-6,8-11,19-20,22-24,30H,7,12-16H2/t19?,20?,22-,23?,24?,26?,27-/m0/s1
InChIKeyUGWXRNKTYXBBAG-LOOGFVCOSA-N
XLogP2.31
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The IUPAC name of (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (CID 123661204) is (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.
What is the SMILES notation for (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The canonical SMILES for (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is O=C1C[N@+]2(C3CCC[C@@H]3OCc3ccccc3)CC1C(=O)O[B-]2(O)C1OC1c1ccccc1.
What is the InChIKey of (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The InChIKey is UGWXRNKTYXBBAG-LOOGFVCOSA-N. The full InChI is InChI=1S/C25H28BNO6/c28-21-15-27(20-12-7-13-22(20)31-16-17-8-3-1-4-9-17)14-19(21)25(29)33-26(27,30)24-23(32-24)18-10-5-2-6-11-18/h1-6,8-11,19-20,22-24,30H,7,12-16H2/t19?,20?,22-,23?,24?,26?,27-/m0/s1.
What are the key properties of (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
(1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione has a molecular weight of 449.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-hydroxy-1-[(2S)-2-phenylmethoxycyclopentyl]-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is sourced from PubChem (CID 123661204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).