(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C24H33FO5 — CID 11796406

About (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 11796406) has the molecular formula C24H33FO5 and a molecular weight of 420.52 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 11796406
• Molecular Formula: C24H33FO5
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@H]1[C@@H](CCOCc2cccc(F)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C24H33FO5/c1-15-7-8-20-16(2)21(10-12-26-14-17-5-4-6-18(25)13-17)27-22-24(20)19(15)9-11-23(3,28-22)29-30-24/h4-6,13,15-16,19-22H,7-12,14H2,1-3H3/t15-,16-,19+,20+,21-,22-,23+,24-/m1/s1
• InChIKey: BEYLQKYXVWJSAB-MOAHKDJASA-N
• XLogP: 4.98
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	4.98
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': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 11796406) is (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-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,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](CCOCc2cccc(F)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is BEYLQKYXVWJSAB-MOAHKDJASA-N. The full InChI is InChI=1S/C24H33FO5/c1-15-7-8-20-16(2)21(10-12-26-14-17-5-4-6-18(25)13-17)27-22-24(20)19(15)9-11-23(3,28-22)29-30-24/h4-6,13,15-16,19-22H,7-12,14H2,1-3H3/t15-,16-,19+,20+,21-,22-,23+,24-/m1/s1.

What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 420.52 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 11796406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).