1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate

C35H54O8 — CID 20622099

About 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 20622099) has the molecular formula C35H54O8 and a molecular weight of 602.81 g/mol. Its IUPAC name is 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
• PubChem CID: 20622099
• Molecular Formula: C35H54O8
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.38
• IUPAC Name: 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
• SMILES: CCC(C)(CC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2
• InChI: InChI=1S/C35H54O8/c1-8-30(7,17-29(5,6)25(36)42-35-16-24-12-32(39,20-35)19-33(40,13-24)21-35)26(37)43-34-14-22-9-23(15-34)11-31(10-22,18-34)27(38)41-28(2,3)4/h22-24,39-40H,8-21H2,1-7H3
• InChIKey: YUUMTFIBBZVLHU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate?

The IUPAC name of 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate (CID 20622099) is 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate.

What is the SMILES notation for 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate?

The canonical SMILES for 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2.

What is the InChIKey of 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate?

The InChIKey is YUUMTFIBBZVLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O8/c1-8-30(7,17-29(5,6)25(36)42-35-16-24-12-32(39,20-35)19-33(40,13-24)21-35)26(37)43-34-14-22-9-23(15-34)11-31(10-22,18-34)27(38)41-28(2,3)4/h22-24,39-40H,8-21H2,1-7H3.

What are the key properties of 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate?

1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 602.81 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 20622099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).