2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid

C19H28O9 — CID 147997164

About 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid

2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid (PubChem CID 147997164) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid
• PubChem CID: 147997164
• Molecular Formula: C19H28O9
• Molecular Weight: 400.42 g/mol
• Exact Mass: 400.17
• IUPAC Name: 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid
• SMILES: C[C@H]1C(OC(=O)COCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC1[C@@]24OO3
• InChI: InChI=1S/C19H28O9/c1-10-4-5-13-11(2)16(24-15(22)9-23-8-14(20)21)25-17-19(13)12(10)6-7-18(3,26-17)27-28-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13?,16?,17-,18-,19-/m1/s1
• InChIKey: IWFWHPGWLNTVPL-DMZZSMJPSA-N
• XLogP: 1.84
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.42
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid (CID 147997164) is 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid is C[C@H]1C(OC(=O)COCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC1[C@@]24OO3.

What is the InChIKey of 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid?

The InChIKey is IWFWHPGWLNTVPL-DMZZSMJPSA-N. The full InChI is InChI=1S/C19H28O9/c1-10-4-5-13-11(2)16(24-15(22)9-23-8-14(20)21)25-17-19(13)12(10)6-7-18(3,26-17)27-28-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13?,16?,17-,18-,19-/m1/s1.

What are the key properties of 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid?

2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid has a molecular weight of 400.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid is sourced from PubChem (CID 147997164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).