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

C16H18BNO4 — CID 140732171

IUPAC(5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-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)/C=C/c1ccccc1
InChIInChI=1S/C16H18BNO4/c19-14-11-18-10-4-7-13(18)15(14)16(20)22-17(18,21)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15,21H,4,7,10-11H2/b9-8+/t13-,15-,17?,18?/m0/s1
InChIKeyPWILXPYYPTXYDW-DICCNMAZSA-N
MW299.13 g/mol
LogP0.91
Rot. Bonds2

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

(5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione (PubChem CID 140732171) has the molecular formula C16H18BNO4 and a molecular weight of 299.13 g/mol. Its IUPAC name is (5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione.

Molecular Properties

Compound Name(5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
PubChem CID140732171
Molecular FormulaC16H18BNO4
Molecular Weight299.13 g/mol
Exact Mass299.13
IUPAC Name(5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-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)/C=C/c1ccccc1
InChIInChI=1S/C16H18BNO4/c19-14-11-18-10-4-7-13(18)15(14)16(20)22-17(18,21)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15,21H,4,7,10-11H2/b9-8+/t13-,15-,17?,18?/m0/s1
InChIKeyPWILXPYYPTXYDW-DICCNMAZSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.91
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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Related Compounds

(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
(5S,6S)-9-hydroxy-9-(2-phenylethenyl)-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione
CID 123614413
(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-(2-phenylethenyl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 123970486
(1S)-1-(1-cyclohexylethyl)-2-hydroxy-2-[(E)-2-phenylethenyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
CID 140732172
(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-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
The IUPAC name of (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) is (5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
The canonical SMILES for (5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-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)/C=C/c1ccccc1.
What is the InChIKey of (5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
The InChIKey is PWILXPYYPTXYDW-DICCNMAZSA-N. The full InChI is InChI=1S/C16H18BNO4/c19-14-11-18-10-4-7-13(18)15(14)16(20)22-17(18,21)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15,21H,4,7,10-11H2/b9-8+/t13-,15-,17?,18?/m0/s1.
What are the key properties of (5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione?
(5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione has a molecular weight of 299.13 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-9-hydroxy-9-[(E)-2-phenylethenyl]-8-oxa-1-azonia-9-boranuidatricyclo[4.3.2.01,5]undecane-7,11-dione is sourced from PubChem (CID 140732171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).