[1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate

C39H50F2O9 — CID 163846189

About [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate

[1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate (PubChem CID 163846189) has the molecular formula C39H50F2O9 and a molecular weight of 700.82 g/mol. Its IUPAC name is [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
• PubChem CID: 163846189
• Molecular Formula: C39H50F2O9
• Molecular Weight: 700.82 g/mol
• Exact Mass: 700.34
• IUPAC Name: [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
• SMILES: CC(F)(F)COC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2
• InChI: InChI=1S/C39H50F2O9/c1-35(40,41)19-48-38-10-22-6-27(15-38)39(28(7-22)16-38)49-29(17-46-33(44)36-8-20-2-23(11-36)31(42)24(3-20)12-36)30(50-39)18-47-34(45)37-9-21-4-25(13-37)32(43)26(5-21)14-37/h20-30H,2-19H2,1H3
• InChIKey: YWFGPFYIUOQBEG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.82
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The IUPAC name of [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate (CID 163846189) is [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate.

What is the SMILES notation for [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The canonical SMILES for [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate is CC(F)(F)COC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.

What is the InChIKey of [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The InChIKey is YWFGPFYIUOQBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F2O9/c1-35(40,41)19-48-38-10-22-6-27(15-38)39(28(7-22)16-38)49-29(17-46-33(44)36-8-20-2-23(11-36)31(42)24(3-20)12-36)30(50-39)18-47-34(45)37-9-21-4-25(13-37)32(43)26(5-21)14-37/h20-30H,2-19H2,1H3.

What are the key properties of [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

[1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate has a molecular weight of 700.82 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 163846189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).