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

C16H25FO5 — CID 44576372

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

(1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 44576372) has the molecular formula C16H25FO5 and a molecular weight of 316.37 g/mol. Its IUPAC name is (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 44576372
• Molecular Formula: C16H25FO5
• Molecular Weight: 316.37 g/mol
• Exact Mass: 316.17
• IUPAC Name: (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@]1(C)F)[C@@]24OO3
• InChI: InChI=1S/C16H25FO5/c1-9-5-6-11-15(3,17)12(18-4)19-13-16(11)10(9)7-8-14(2,20-13)21-22-16/h9-13H,5-8H2,1-4H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1
• InChIKey: GMQPMNXBVFIFOX-YRDUFCKGSA-N
• XLogP: 2.93
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.37
LogP ≤ 5	2.93
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 (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 44576372) is (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

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

The canonical SMILES for (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@]1(C)F)[C@@]24OO3.

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

The InChIKey is GMQPMNXBVFIFOX-YRDUFCKGSA-N. The full InChI is InChI=1S/C16H25FO5/c1-9-5-6-11-15(3,17)12(18-4)19-13-16(11)10(9)7-8-14(2,20-13)21-22-16/h9-13H,5-8H2,1-4H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1.

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

(1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 316.37 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 44576372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).