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

C40H54F2O10 — CID 163988817

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

[1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 163988817) has the molecular formula C40H54F2O10 and a molecular weight of 732.86 g/mol. Its IUPAC name is [1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate
• PubChem CID: 163988817
• Molecular Formula: C40H54F2O10
• Molecular Weight: 732.86 g/mol
• Exact Mass: 732.37
• IUPAC Name: [1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)O1)C(C3)C2
• InChI: InChI=1S/C40H54F2O10/c1-33(41,42)30(43)51-39-16-23-6-28(17-39)40(29(7-23)18-39)50-3-2-38(52-40,21-48-31(44)34-8-24-4-25(9-34)13-36(46,12-24)19-34)22-49-32(45)35-10-26-5-27(11-35)15-37(47,14-26)20-35/h23-29,46-47H,2-22H2,1H3
• InChIKey: YKNCAFBFULTMJX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.86
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate (CID 163988817) is [1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate.

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

The canonical SMILES for [1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)O1)C(C3)C2.

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

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

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

[1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 732.86 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 163988817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).