[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate

C120H158F6O28 — CID 159155571

About [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate

[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate (PubChem CID 159155571) has the molecular formula C120H158F6O28 and a molecular weight of 2162.54 g/mol. Its IUPAC name is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate
• PubChem CID: 159155571
• Molecular Formula: C120H158F6O28
• Molecular Weight: 2162.54 g/mol
• Exact Mass: 2161.08
• IUPAC Name: [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2
• InChI: InChI=1S/C40H54F2O10.C40H50F2O10.C40H54F2O8/c1-33(41,42)30(43)52-39-14-23-4-28(15-39)40(29(5-23)16-39)50-21-34(22-51-40,19-48-31(44)35-6-24-2-25(7-35)11-37(46,10-24)17-35)20-49-32(45)36-8-26-3-27(9-36)13-38(47,12-26)18-36;1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;1-35(41,42)32(43)50-39-16-29-8-30(17-39)40(31(9-29)18-39)48-21-36(22-49-40,19-46-33(44)37-10-23-2-24(11-37)4-25(3-23)12-37)20-47-34(45)38-13-26-5-27(14-38)7-28(6-26)15-38/h23-29,46-47H,2-22H2,1H3;21-29H,2-20H2,1H3;23-31H,2-22H2,1H3
• InChIKey: KJVRXNHRBXPRLQ-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 366.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.54
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate?

The IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate (CID 159155571) is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate.

What is the SMILES notation for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate?

The canonical SMILES for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.

What is the InChIKey of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate?

The InChIKey is KJVRXNHRBXPRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F2O10.C40H50F2O10.C40H54F2O8/c1-33(41,42)30(43)52-39-14-23-4-28(15-39)40(29(5-23)16-39)50-21-34(22-51-40,19-48-31(44)35-6-24-2-25(7-35)11-37(46,10-24)17-35)20-49-32(45)36-8-26-3-27(9-36)13-38(47,12-26)18-36;1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;1-35(41,42)32(43)50-39-16-29-8-30(17-39)40(31(9-29)18-39)48-21-36(22-49-40,19-46-33(44)37-10-23-2-24(11-37)4-25(3-23)12-37)20-47-34(45)38-13-26-5-27(14-38)7-28(6-26)15-38/h23-29,46-47H,2-22H2,1H3;21-29H,2-20H2,1H3;23-31H,2-22H2,1H3.

What are the key properties of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate?

[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate has a molecular weight of 2162.54 g/mol, XLogP of 17.62, 24 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 159155571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).