1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C34H60N2O5 — CID 178062098

About 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 178062098) has the molecular formula C34H60N2O5 and a molecular weight of 576.86 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 178062098
• Molecular Formula: C34H60N2O5
• Molecular Weight: 576.86 g/mol
• Exact Mass: 576.45
• IUPAC Name: 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C=C(C)OC[C@@H]1C[C@@H](OCCCCCCCCCCCCCCCCCCCCCC)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C34H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-31-27-30(28-40-29(2)3)41-33(31)36-25-24-32(37)35-34(36)38/h24-25,30-31,33H,2,4-23,26-28H2,1,3H3,(H,35,37,38)/t30-,31+,33+/m0/s1
• InChIKey: DTKKLFLNMZJKSV-RKKDRKJOSA-N
• XLogP: 8.58
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 178062098) is 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C=C(C)OC[C@@H]1C[C@@H](OCCCCCCCCCCCCCCCCCCCCCC)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is DTKKLFLNMZJKSV-RKKDRKJOSA-N. The full InChI is InChI=1S/C34H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39-31-27-30(28-40-29(2)3)41-33(31)36-25-24-32(37)35-34(36)38/h24-25,30-31,33H,2,4-23,26-28H2,1,3H3,(H,35,37,38)/t30-,31+,33+/m0/s1.

What are the key properties of 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 576.86 g/mol, XLogP of 8.58, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5S)-3-docosoxy-5-(prop-1-en-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 178062098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).