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

C41H52F2O10 — CID 159484491

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

[5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate (PubChem CID 159484491) has the molecular formula C41H52F2O10 and a molecular weight of 742.85 g/mol. Its IUPAC name is [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate
• PubChem CID: 159484491
• Molecular Formula: C41H52F2O10
• Molecular Weight: 742.85 g/mol
• Exact Mass: 742.35
• IUPAC Name: [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-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(C)(C3)C2
• InChI: InChI=1S/C41H52F2O10/c1-35-8-24-7-29(16-40(11-24,17-35)53-32(46)36(2,42)43)41(35)51-20-37(21-52-41,18-49-33(47)38-9-22-3-25(12-38)30(44)26(4-22)13-38)19-50-34(48)39-10-23-5-27(14-39)31(45)28(6-23)15-39/h22-29H,3-21H2,1-2H3
• InChIKey: VXOGNPDCQJNZKR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.85
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
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 [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate?

The IUPAC name of [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate (CID 159484491) is [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate.

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

The canonical SMILES for [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-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(C)(C3)C2.

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

The InChIKey is VXOGNPDCQJNZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F2O10/c1-35-8-24-7-29(16-40(11-24,17-35)53-32(46)36(2,42)43)41(35)51-20-37(21-52-41,18-49-33(47)38-9-22-3-25(12-38)30(44)26(4-22)13-38)19-50-34(48)39-10-23-5-27(14-39)31(45)28(6-23)15-39/h22-29H,3-21H2,1-2H3.

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

[5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate has a molecular weight of 742.85 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5'-(2,2-difluoropropanoyloxy)-1'-methyl-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 159484491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).