(1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C21H27BrO4S — CID 10027029

About (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10027029) has the molecular formula C21H27BrO4S and a molecular weight of 455.41 g/mol. Its IUPAC name is (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 10027029
• Molecular Formula: C21H27BrO4S
• Molecular Weight: 455.41 g/mol
• Exact Mass: 454.08
• IUPAC Name: (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@@H]1CC[C@H]2C(C)(Br)[C@H](Sc3ccccc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C21H27BrO4S/c1-13-9-10-16-20(3,22)18(27-14-7-5-4-6-8-14)23-17-21(16)15(13)11-12-19(2,24-17)25-26-21/h4-8,13,15-18H,9-12H2,1-3H3/t13-,15+,16+,17-,18+,19-,20?,21-/m1/s1
• InChIKey: YKZPLJYIEYAHCW-MEAXTLGESA-N
• XLogP: 5.50
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10027029) is (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2C(C)(Br)[C@H](Sc3ccccc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is YKZPLJYIEYAHCW-MEAXTLGESA-N. The full InChI is InChI=1S/C21H27BrO4S/c1-13-9-10-16-20(3,22)18(27-14-7-5-4-6-8-14)23-17-21(16)15(13)11-12-19(2,24-17)25-26-21/h4-8,13,15-18H,9-12H2,1-3H3/t13-,15+,16+,17-,18+,19-,20?,21-/m1/s1.

What are the key properties of (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 455.41 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10027029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).