6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid

C21H32O8 — CID 11112405

About 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid

6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid (PubChem CID 11112405) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid
• PubChem CID: 11112405
• Molecular Formula: C21H32O8
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.21
• IUPAC Name: 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid
• SMILES: C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCCCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
• InChI: InChI=1S/C21H32O8/c1-12-8-9-15-13(2)18(25-17(24)7-5-4-6-16(22)23)26-19-21(15)14(12)10-11-20(3,27-19)28-29-21/h12-15,18-19H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14?,15?,18-,19-,20+,21-/m1/s1
• InChIKey: GRGZEZOLCQBECC-JIAGZLRISA-N
• XLogP: 3.38
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid?

The IUPAC name of 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid (CID 11112405) is 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid.

What is the SMILES notation for 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid?

The canonical SMILES for 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCCCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.

What is the InChIKey of 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid?

The InChIKey is GRGZEZOLCQBECC-JIAGZLRISA-N. The full InChI is InChI=1S/C21H32O8/c1-12-8-9-15-13(2)18(25-17(24)7-5-4-6-16(22)23)26-19-21(15)14(12)10-11-20(3,27-19)28-29-21/h12-15,18-19H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14?,15?,18-,19-,20+,21-/m1/s1.

What are the key properties of 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid?

6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid has a molecular weight of 412.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-6-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]hexanoic acid is sourced from PubChem (CID 11112405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).