(2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide

C15H22N2O8 — CID 137081252

About (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide

(2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 137081252) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide
• PubChem CID: 137081252
• Molecular Formula: C15H22N2O8
• Molecular Weight: 358.35 g/mol
• Exact Mass: 358.14
• IUPAC Name: (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide
• SMILES: CCOc1cc(/C=N\NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)ccc1O
• InChI: InChI=1S/C15H22N2O8/c1-2-25-11-5-8(3-4-9(11)19)6-16-17-15(24)14(23)13(22)12(21)10(20)7-18/h3-6,10,12-14,18-23H,2,7H2,1H3,(H,17,24)/b16-6-/t10-,12+,13+,14+/m0/s1
• InChIKey: CZCGLIDYPSEJQN-RCTZZOMTSA-N
• XLogP: -2.32
• TPSA: 172.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.35
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide?

The IUPAC name of (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide (CID 137081252) is (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide.

What is the SMILES notation for (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide?

The canonical SMILES for (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide is CCOc1cc(/C=N\NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)ccc1O.

What is the InChIKey of (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide?

The InChIKey is CZCGLIDYPSEJQN-RCTZZOMTSA-N. The full InChI is InChI=1S/C15H22N2O8/c1-2-25-11-5-8(3-4-9(11)19)6-16-17-15(24)14(23)13(22)12(21)10(20)7-18/h3-6,10,12-14,18-23H,2,7H2,1H3,(H,17,24)/b16-6-/t10-,12+,13+,14+/m0/s1.

What are the key properties of (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide?

(2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 358.35 g/mol, XLogP of -2.32, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 137081252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).