(1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C21H35BrO5 — CID 58318311

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

(1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 58318311) has the molecular formula C21H35BrO5 and a molecular weight of 447.41 g/mol. Its IUPAC name is (1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 58318311
• Molecular Formula: C21H35BrO5
• Molecular Weight: 447.41 g/mol
• Exact Mass: 446.17
• IUPAC Name: (1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCCCCBr)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C21H35BrO5/c1-14-8-9-17-15(2)20(4,23-13-7-5-6-12-22)25-18-21(17)16(14)10-11-19(3,24-18)26-27-21/h14-18H,5-13H2,1-4H3/t14-,15-,16?,17+,18+,19+,20+,21-/m1/s1
• InChIKey: VIBSBCRBOPCSBV-ALHDLULQSA-N
• XLogP: 5.17
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 58318311) is (1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

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

The canonical SMILES for (1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCCCCBr)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4.

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

The InChIKey is VIBSBCRBOPCSBV-ALHDLULQSA-N. The full InChI is InChI=1S/C21H35BrO5/c1-14-8-9-17-15(2)20(4,23-13-7-5-6-12-22)25-18-21(17)16(14)10-11-19(3,24-18)26-27-21/h14-18H,5-13H2,1-4H3/t14-,15-,16?,17+,18+,19+,20+,21-/m1/s1.

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

(1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 447.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 58318311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).