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

C41H58O9 — CID 163529630

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

[5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (PubChem CID 163529630) has the molecular formula C41H58O9 and a molecular weight of 694.91 g/mol. Its IUPAC name is [5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
• PubChem CID: 163529630
• Molecular Formula: C41H58O9
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.41
• IUPAC Name: [5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
• SMILES: CC(C)(O)C(=O)OCC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2
• InChI: InChI=1S/C41H58O9/c1-37(2,45)34(42)48-22-38-11-29-9-30(18-38)41(31(10-29)19-38)49-32(20-46-35(43)39-12-23-3-24(13-39)5-25(4-23)14-39)33(50-41)21-47-36(44)40-15-26-6-27(16-40)8-28(7-26)17-40/h23-33,45H,3-22H2,1-2H3
• InChIKey: LDPCTZKDMLXJFO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?

The IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (CID 163529630) is [5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.

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

The canonical SMILES for [5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is CC(C)(O)C(=O)OCC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.

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

The InChIKey is LDPCTZKDMLXJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O9/c1-37(2,45)34(42)48-22-38-11-29-9-30(18-38)41(31(10-29)19-38)49-32(20-46-35(43)39-12-23-3-24(13-39)5-25(4-23)14-39)33(50-41)21-47-36(44)40-15-26-6-27(16-40)8-28(7-26)17-40/h23-33,45H,3-22H2,1-2H3.

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

[5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate has a molecular weight of 694.91 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 163529630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).