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

C41H54O11 — CID 163529629

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

[1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate (PubChem CID 163529629) has the molecular formula C41H54O11 and a molecular weight of 722.87 g/mol. Its IUPAC name is [1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-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-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
• PubChem CID: 163529629
• Molecular Formula: C41H54O11
• Molecular Weight: 722.87 g/mol
• Exact Mass: 722.37
• IUPAC Name: [1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
• SMILES: CC(C)(O)C(=O)OCC12CC3CC(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/C41H54O11/c1-37(2,47)34(44)50-20-38-9-23-7-28(16-38)41(29(8-23)17-38)51-30(18-48-35(45)39-10-21-3-24(12-39)32(42)25(4-21)13-39)31(52-41)19-49-36(46)40-11-22-5-26(14-40)33(43)27(6-22)15-40/h21-31,47H,3-20H2,1-2H3
• InChIKey: DGQLFXZWWBDABM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.87
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-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-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate (CID 163529629) is [1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-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-hydroxy-2-methylpropanoyl)oxymethyl]-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-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate is CC(C)(O)C(=O)OCC12CC3CC(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-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The InChIKey is DGQLFXZWWBDABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54O11/c1-37(2,47)34(44)50-20-38-9-23-7-28(16-38)41(29(8-23)17-38)51-30(18-48-35(45)39-10-21-3-24(12-39)32(42)25(4-21)13-39)31(52-41)19-49-36(46)40-11-22-5-26(14-40)33(43)27(6-22)15-40/h21-31,47H,3-20H2,1-2H3.

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

[1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-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 722.87 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-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 163529629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).