(5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C25H36O5 — CID 140718359

About (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 140718359) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 140718359
• Molecular Formula: C25H36O5
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.26
• IUPAC Name: (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@H]1C(Oc2ccc(C(C)(C)C)cc2)O[C@@H]2OC3(C)CCC4[C@H](C)CCC1[C@]42OO3
• InChI: InChI=1S/C25H36O5/c1-15-7-12-20-16(2)21(26-18-10-8-17(9-11-18)23(3,4)5)27-22-25(20)19(15)13-14-24(6,28-22)29-30-25/h8-11,15-16,19-22H,7,12-14H2,1-6H3/t15-,16-,19?,20?,21?,22-,24?,25-/m1/s1
• InChIKey: PPVDUNCSQCIQFS-ANZNSXNBSA-N
• XLogP: 5.57
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 140718359) is (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1C(Oc2ccc(C(C)(C)C)cc2)O[C@@H]2OC3(C)CCC4[C@H](C)CCC1[C@]42OO3.

What is the InChIKey of (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is PPVDUNCSQCIQFS-ANZNSXNBSA-N. The full InChI is InChI=1S/C25H36O5/c1-15-7-12-20-16(2)21(26-18-10-8-17(9-11-18)23(3,4)5)27-22-25(20)19(15)13-14-24(6,28-22)29-30-25/h8-11,15-16,19-22H,7,12-14H2,1-6H3/t15-,16-,19?,20?,21?,22-,24?,25-/m1/s1.

What are the key properties of (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 416.56 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 140718359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).