(1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C22H36O6 — CID 121356308

About (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 121356308) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 121356308
• Molecular Formula: C22H36O6
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.25
• IUPAC Name: (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: COC1CCCCC1OC1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3
• InChI: InChI=1S/C22H36O6/c1-13-9-10-16-14(2)19(24-18-8-6-5-7-17(18)23-4)25-20-22(16)15(13)11-12-21(3,26-20)27-28-22/h13-20H,5-12H2,1-4H3/t13-,14-,15?,16?,17?,18?,19?,20-,21+,22-/m1/s1
• InChIKey: QYIKXJIDCRMNOD-HGOPELFTSA-N
• XLogP: 4.17
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 121356308) is (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is COC1CCCCC1OC1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3.

What is the InChIKey of (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is QYIKXJIDCRMNOD-HGOPELFTSA-N. The full InChI is InChI=1S/C22H36O6/c1-13-9-10-16-14(2)19(24-18-8-6-5-7-17(18)23-4)25-20-22(16)15(13)11-12-21(3,26-20)27-28-22/h13-20H,5-12H2,1-4H3/t13-,14-,15?,16?,17?,18?,19?,20-,21+,22-/m1/s1.

What are the key properties of (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 396.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,9R,12R,13R)-10-(2-methoxycyclohexyl)oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 121356308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).