3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione

C38H50F10O7 — CID 23405442

About 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione

3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione (PubChem CID 23405442) has the molecular formula C38H50F10O7 and a molecular weight of 808.79 g/mol. Its IUPAC name is 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione.

Molecular Properties

• Compound Name: 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione
• PubChem CID: 23405442
• Molecular Formula: C38H50F10O7
• Molecular Weight: 808.79 g/mol
• Exact Mass: 808.34
• IUPAC Name: 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione
• SMILES: COCOC12CC3CC(C1)CC(C(C)(C)CC1C(=O)OC(=O)C1C1C4CC(C1C)C(C(OC1CCCCO1)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C4)(C3)C2
• InChI: InChI=1S/C38H50F10O7/c1-19-23-10-22(11-25(23)34(35(39,40)37(43,44)45,36(41,42)38(46,47)48)55-26-7-5-6-8-52-26)27(19)28-24(29(49)54-30(28)50)16-31(2,3)32-12-20-9-21(13-32)15-33(14-20,17-32)53-18-51-4/h19-28H,5-18H2,1-4H3
• InChIKey: RAKFXPSTMRMPNF-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.79
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione?

The IUPAC name of 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione (CID 23405442) is 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione.

What is the SMILES notation for 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione?

The canonical SMILES for 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione is COCOC12CC3CC(C1)CC(C(C)(C)CC1C(=O)OC(=O)C1C1C4CC(C1C)C(C(OC1CCCCO1)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C4)(C3)C2.

What is the InChIKey of 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione?

The InChIKey is RAKFXPSTMRMPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F10O7/c1-19-23-10-22(11-25(23)34(35(39,40)37(43,44)45,36(41,42)38(46,47)48)55-26-7-5-6-8-52-26)27(19)28-24(29(49)54-30(28)50)16-31(2,3)32-12-20-9-21(13-32)15-33(14-20,17-32)53-18-51-4/h19-28H,5-18H2,1-4H3.

What are the key properties of 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione?

3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione has a molecular weight of 808.79 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(oxan-2-yloxy)pentan-3-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(methoxymethoxy)-1-adamantyl]-2-methylpropyl]oxolane-2,5-dione is sourced from PubChem (CID 23405442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).