[5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C20H30F2O5 — CID 129119196

About [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 129119196) has the molecular formula C20H30F2O5 and a molecular weight of 388.45 g/mol. Its IUPAC name is [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
• PubChem CID: 129119196
• Molecular Formula: C20H30F2O5
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.21
• IUPAC Name: [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CC2CC1CC2C(C)(C)OC1(C)COC(C)(O)C1(F)F
• InChI: InChI=1S/C20H30F2O5/c1-11(2)16(23)26-15-9-12-7-13(15)8-14(12)17(3,4)27-18(5)10-25-19(6,24)20(18,21)22/h12-15,24H,1,7-10H2,2-6H3
• InChIKey: KESWQAPVLBLWAR-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 129119196) is [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The canonical SMILES for [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1CC2C(C)(C)OC1(C)COC(C)(O)C1(F)F.

What is the InChIKey of [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The InChIKey is KESWQAPVLBLWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O5/c1-11(2)16(23)26-15-9-12-7-13(15)8-14(12)17(3,4)27-18(5)10-25-19(6,24)20(18,21)22/h12-15,24H,1,7-10H2,2-6H3.

What are the key properties of [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

[5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 388.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(4,4-difluoro-5-hydroxy-3,5-dimethyloxolan-3-yl)oxypropan-2-yl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129119196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).