1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate

C37H54O8 — CID 164708126

About 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate

1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate (PubChem CID 164708126) has the molecular formula C37H54O8 and a molecular weight of 626.83 g/mol. Its IUPAC name is 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate
• PubChem CID: 164708126
• Molecular Formula: C37H54O8
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.38
• IUPAC Name: 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate
• SMILES: CCC(CC(CC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)CC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C37H54O8/c1-4-26(30(38)19-35(3)28-10-22-8-23(12-28)13-29(35)11-22)14-27(33(40)44-31-5-6-43-34(31)41)7-21(2)32(39)45-37-17-24-9-25(18-37)16-36(42,15-24)20-37/h21-29,31,42H,4-20H2,1-3H3
• InChIKey: UALHKMAOHKGOOZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate?

The IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate (CID 164708126) is 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate.

What is the SMILES notation for 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate?

The canonical SMILES for 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate is CCC(CC(CC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)CC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate?

The InChIKey is UALHKMAOHKGOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O8/c1-4-26(30(38)19-35(3)28-10-22-8-23(12-28)13-29(35)11-22)14-27(33(40)44-31-5-6-43-34(31)41)7-21(2)32(39)45-37-17-24-9-25(18-37)16-36(42,15-24)20-37/h21-29,31,42H,4-20H2,1-3H3.

What are the key properties of 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate?

1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate has a molecular weight of 626.83 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate is sourced from PubChem (CID 164708126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).