(1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C21H25FO5 — CID 73354233

About (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 73354233) has the molecular formula C21H25FO5 and a molecular weight of 376.42 g/mol. Its IUPAC name is (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

• Compound Name: (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• PubChem CID: 73354233
• Molecular Formula: C21H25FO5
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.17
• IUPAC Name: (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• SMILES: C[C@@H]1CC[C@H]2[C@H](Cc3ccc(F)cc3)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C21H25FO5/c1-12-3-8-17-15(11-13-4-6-14(22)7-5-13)18(23)24-19-21(17)16(12)9-10-20(2,25-19)26-27-21/h4-7,12,15-17,19H,3,8-11H2,1-2H3/t12-,15+,16+,17+,19-,20+,21-/m1/s1
• InChIKey: OQXPJIZTHBMCMQ-UOVNHBKUSA-N
• XLogP: 3.76
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	3.76
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,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The IUPAC name of (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 73354233) is (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

What is the SMILES notation for (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The canonical SMILES for (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@H](Cc3ccc(F)cc3)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The InChIKey is OQXPJIZTHBMCMQ-UOVNHBKUSA-N. The full InChI is InChI=1S/C21H25FO5/c1-12-3-8-17-15(11-13-4-6-14(22)7-5-13)18(23)24-19-21(17)16(12)9-10-20(2,25-19)26-27-21/h4-7,12,15-17,19H,3,8-11H2,1-2H3/t12-,15+,16+,17+,19-,20+,21-/m1/s1.

What are the key properties of (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

(1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 376.42 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8S,9S,12S,13R)-9-[(4-fluorophenyl)methyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 73354233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).