(5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione

C16H18BNO5 — CID 123544414

IUPAC(5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
SMILESO=C1C[N+]23CCC[C@H]2[C@@H]1C(=O)O[B-]3(O)C1OC1c1ccccc1
InChIInChI=1S/C16H18BNO5/c19-12-9-18-8-4-7-11(18)13(12)16(20)23-17(18,21)15-14(22-15)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,21H,4,7-9H2/t11-,13-,14?,15?,17?,18?/m0/s1
InChIKeyVSEHAJTZODGEDC-RRSCFLGASA-N
MW315.13 g/mol
LogP0.33
Rot. Bonds2

About (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione

(5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione (PubChem CID 123544414) has the molecular formula C16H18BNO5 and a molecular weight of 315.13 g/mol. Its IUPAC name is (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione.

Molecular Properties

Compound Name(5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
PubChem CID123544414
Molecular FormulaC16H18BNO5
Molecular Weight315.13 g/mol
Exact Mass315.13
IUPAC Name(5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
SMILESO=C1C[N+]23CCC[C@H]2[C@@H]1C(=O)O[B-]3(O)C1OC1c1ccccc1
InChIInChI=1S/C16H18BNO5/c19-12-9-18-8-4-7-11(18)13(12)16(20)23-17(18,21)15-14(22-15)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,21H,4,7-9H2/t11-,13-,14?,15?,17?,18?/m0/s1
InChIKeyVSEHAJTZODGEDC-RRSCFLGASA-N
XLogP0.33
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 50.33
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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Related Compounds

(1S)-2-hydroxy-1-(1-phenylethyl)-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 123437507
(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
(5S,6S)-9-hydroxy-9-(2-phenylethenyl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
CID 123614413
(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
(5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
CID 140732171
(5S,6R)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
CID 173609803
(5S,6R)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
CID 173609804

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
The IUPAC name of (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione (CID 123544414) is (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione.
What is the SMILES notation for (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
The canonical SMILES for (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione is O=C1C[N+]23CCC[C@H]2[C@@H]1C(=O)O[B-]3(O)C1OC1c1ccccc1.
What is the InChIKey of (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
The InChIKey is VSEHAJTZODGEDC-RRSCFLGASA-N. The full InChI is InChI=1S/C16H18BNO5/c19-12-9-18-8-4-7-11(18)13(12)16(20)23-17(18,21)15-14(22-15)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,21H,4,7-9H2/t11-,13-,14?,15?,17?,18?/m0/s1.
What are the key properties of (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
(5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione has a molecular weight of 315.13 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-9-hydroxy-9-(3-phenyloxiran-2-yl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione is sourced from PubChem (CID 123544414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).