2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone

C21H32F3IO2 — CID 162591888

About 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone

2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone (PubChem CID 162591888) has the molecular formula C21H32F3IO2 and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone
• PubChem CID: 162591888
• Molecular Formula: C21H32F3IO2
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone
• SMILES: COCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CI(C(F)(F)F)CC[C@@H]4C3CC[C@]12C
• InChI: InChI=1S/C21H32F3IO2/c1-20-9-7-15-14-8-10-25(21(22,23)24)11-13(14)3-4-16(15)17(20)5-6-18(20)19(26)12-27-2/h13-18H,3-12H2,1-2H3/t13?,14-,15?,16+,17-,18+,20-/m0/s1
• InChIKey: UMMSYIVGGJRPNR-XHSFSHLZSA-N
• XLogP: 5.72
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone?

The IUPAC name of 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone (CID 162591888) is 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone is COCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CI(C(F)(F)F)CC[C@@H]4C3CC[C@]12C.

What is the InChIKey of 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone?

The InChIKey is UMMSYIVGGJRPNR-XHSFSHLZSA-N. The full InChI is InChI=1S/C21H32F3IO2/c1-20-9-7-15-14-8-10-25(21(22,23)24)11-13(14)3-4-16(15)17(20)5-6-18(20)19(26)12-27-2/h13-18H,3-12H2,1-2H3/t13?,14-,15?,16+,17-,18+,20-/m0/s1.

What are the key properties of 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone?

2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone has a molecular weight of 500.38 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[(2R,10R,11S,14S,15S)-15-methyl-5-(trifluoromethyl)-5λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone is sourced from PubChem (CID 162591888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).