2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid

C28H39NO10 — CID 172986794

About 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid

2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid (PubChem CID 172986794) has the molecular formula C28H39NO10 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid
• PubChem CID: 172986794
• Molecular Formula: C28H39NO10
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.26
• IUPAC Name: 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid
• SMILES: COc1cc(/C=N/OCC(=O)O)ccc1OCCCO[C@H]1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3
• InChI: InChI=1S/C28H39NO10/c1-17-6-8-21-18(2)25(36-26-28(21)20(17)10-11-27(3,37-26)38-39-28)34-13-5-12-33-22-9-7-19(14-23(22)32-4)15-29-35-16-24(30)31/h7,9,14-15,17-18,20-21,25-26H,5-6,8,10-13,16H2,1-4H3,(H,30,31)/b29-15+/t17-,18-,20?,21+,25+,26-,27-,28-/m1/s1
• InChIKey: SRKBOAINKRZLPK-UJWHRJJGSA-N
• XLogP: 4.12
• TPSA: 123.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid?

The IUPAC name of 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid (CID 172986794) is 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid.

What is the SMILES notation for 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid?

The canonical SMILES for 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid is COc1cc(/C=N/OCC(=O)O)ccc1OCCCO[C@H]1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3.

What is the InChIKey of 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid?

The InChIKey is SRKBOAINKRZLPK-UJWHRJJGSA-N. The full InChI is InChI=1S/C28H39NO10/c1-17-6-8-21-18(2)25(36-26-28(21)20(17)10-11-27(3,37-26)38-39-28)34-13-5-12-33-22-9-7-19(14-23(22)32-4)15-29-35-16-24(30)31/h7,9,14-15,17-18,20-21,25-26H,5-6,8,10-13,16H2,1-4H3,(H,30,31)/b29-15+/t17-,18-,20?,21+,25+,26-,27-,28-/m1/s1.

What are the key properties of 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid?

2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 549.62 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-methoxy-4-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 172986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).