bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid

C38H47NO11 — CID 139092895

About bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid

bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid (PubChem CID 139092895) has the molecular formula C38H47NO11 and a molecular weight of 693.79 g/mol. Its IUPAC name is bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid
• PubChem CID: 139092895
• Molecular Formula: C38H47NO11
• Molecular Weight: 693.79 g/mol
• Exact Mass: 693.31
• IUPAC Name: bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid
• SMILES: C1COCCO1.C1COCCO1.O=C(O)[C@@H](O)c1ccccc1.O=C([O-])[C@@H](O)c1ccccc1.[NH3+][C@@H](c1ccccc1)[C@H](O)c1ccccc1
• InChI: InChI=1S/C14H15NO.2C8H8O3.2C4H8O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*9-7(8(10)11)6-4-2-1-3-5-6;2*1-2-6-4-3-5-1/h1-10,13-14,16H,15H2;2*1-5,7,9H,(H,10,11);2*1-4H2/t13-,14+;2*7-;;/m000../s1
• InChIKey: NKWAWGRKCNUTCE-HOCOZCNOSA-N
• XLogP: 2.04
• TPSA: 202.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.79
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid?

The IUPAC name of bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid (CID 139092895) is bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid.

What is the SMILES notation for bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid?

The canonical SMILES for bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid is C1COCCO1.C1COCCO1.O=C(O)[C@@H](O)c1ccccc1.O=C([O-])[C@@H](O)c1ccccc1.[NH3+][C@@H](c1ccccc1)[C@H](O)c1ccccc1.

What is the InChIKey of bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid?

The InChIKey is NKWAWGRKCNUTCE-HOCOZCNOSA-N. The full InChI is InChI=1S/C14H15NO.2C8H8O3.2C4H8O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*9-7(8(10)11)6-4-2-1-3-5-6;2*1-2-6-4-3-5-1/h1-10,13-14,16H,15H2;2*1-5,7,9H,(H,10,11);2*1-4H2/t13-,14+;2*7-;;/m000../s1.

What are the key properties of bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid?

bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid has a molecular weight of 693.79 g/mol, XLogP of 2.04, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dioxane);[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;(2S)-2-hydroxy-2-phenylacetate;(2S)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 139092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).