2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid

C28H48NO14P — CID 126492984

About 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid

2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid (PubChem CID 126492984) has the molecular formula C28H48NO14P and a molecular weight of 653.66 g/mol. Its IUPAC name is 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid
• PubChem CID: 126492984
• Molecular Formula: C28H48NO14P
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.28
• IUPAC Name: 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid
• SMILES: C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC(C)(C[C@@](CC)(COCCP(=O)(O)O)C(C)=O)C(=O)OCCO
• InChI: InChI=1S/C28H48NO14P/c1-8-28(21(4)31,19-39-15-16-44(36,37)38)18-27(7,24(34)41-12-10-30)17-26(5,6)23(33)42-13-14-43-25(35)29-9-11-40-22(32)20(2)3/h30H,2,8-19H2,1,3-7H3,(H,29,35)(H2,36,37,38)/t27?,28-/m0/s1
• InChIKey: UOUCAHNKNLXPOX-CPRJBALCSA-N
• XLogP: 1.90
• TPSA: 221.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid?

The IUPAC name of 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid (CID 126492984) is 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid?

The canonical SMILES for 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid is C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC(C)(C[C@@](CC)(COCCP(=O)(O)O)C(C)=O)C(=O)OCCO.

What is the InChIKey of 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid?

The InChIKey is UOUCAHNKNLXPOX-CPRJBALCSA-N. The full InChI is InChI=1S/C28H48NO14P/c1-8-28(21(4)31,19-39-15-16-44(36,37)38)18-27(7,24(34)41-12-10-30)17-26(5,6)23(33)42-13-14-43-25(35)29-9-11-40-22(32)20(2)3/h30H,2,8-19H2,1,3-7H3,(H,29,35)(H2,36,37,38)/t27?,28-/m0/s1.

What are the key properties of 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid?

2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid has a molecular weight of 653.66 g/mol, XLogP of 1.90, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid is sourced from PubChem (CID 126492984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).