[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C17H27NO11 — CID 87096344

About [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 87096344) has the molecular formula C17H27NO11 and a molecular weight of 421.40 g/mol. Its IUPAC name is [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 87096344
• Molecular Formula: C17H27NO11
• Molecular Weight: 421.40 g/mol
• Exact Mass: 421.16
• IUPAC Name: [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES: CC(O)C(=O)Oc1cc(C(O)CN)ccc1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C11H15NO5.C6H12O6/c1-6(13)11(16)17-10-4-7(9(15)5-12)2-3-8(10)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-4,6,9,13-15H,5,12H2,1H3;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
• InChIKey: PSYRFRFGHWNALD-SSPAHAAFSA-N
• XLogP: -3.71
• TPSA: 231.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	421.40
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 87096344) is [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is CC(O)C(=O)Oc1cc(C(O)CN)ccc1O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is PSYRFRFGHWNALD-SSPAHAAFSA-N. The full InChI is InChI=1S/C11H15NO5.C6H12O6/c1-6(13)11(16)17-10-4-7(9(15)5-12)2-3-8(10)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-4,6,9,13-15H,5,12H2,1H3;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1.

What are the key properties of [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?

[5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 421.40 g/mol, XLogP of -3.71, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-1-hydroxyethyl)-2-hydroxyphenyl] 2-hydroxypropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 87096344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).