ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate

C46H60F8O10 — CID 163599314

About ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate

ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (PubChem CID 163599314) has the molecular formula C46H60F8O10 and a molecular weight of 924.96 g/mol. Its IUPAC name is ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

• Compound Name: ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• PubChem CID: 163599314
• Molecular Formula: C46H60F8O10
• Molecular Weight: 924.96 g/mol
• Exact Mass: 924.41
• IUPAC Name: ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
• SMILES: CC.O=C(OCC1OC2(OC1COC(=O)C13CC4CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C4)C3)C1CC3CC(C1)CC2C3)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2
• InChI: InChI=1S/C44H54F8O10.C2H6/c45-38(46)18-57-42(58-19-39(38,47)48)28-6-24-7-29(42)13-36(10-24,12-28)34(53)55-16-32-33(62-44(61-32)26-2-22-1-23(4-26)5-27(44)3-22)17-56-35(54)37-11-25-8-30(14-37)43(31(9-25)15-37)59-20-40(49,50)41(51,52)21-60-43;1-2/h22-33H,1-21H2;1-2H3
• InChIKey: GWFVICDICVRQNX-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.96
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The IUPAC name of ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (CID 163599314) is ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

What is the SMILES notation for ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The canonical SMILES for ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is CC.O=C(OCC1OC2(OC1COC(=O)C13CC4CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C4)C3)C1CC3CC(C1)CC2C3)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.

What is the InChIKey of ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

The InChIKey is GWFVICDICVRQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F8O10.C2H6/c45-38(46)18-57-42(58-19-39(38,47)48)28-6-24-7-29(42)13-36(10-24,12-28)34(53)55-16-32-33(62-44(61-32)26-2-22-1-23(4-26)5-27(44)3-22)17-56-35(54)37-11-25-8-30(14-37)43(31(9-25)15-37)59-20-40(49,50)41(51,52)21-60-43;1-2/h22-33H,1-21H2;1-2H3.

What are the key properties of ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?

ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 924.96 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 163599314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).