[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate

C27H42N2O9 — CID 101181117

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate (PubChem CID 101181117) has the molecular formula C27H42N2O9 and a molecular weight of 538.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
• PubChem CID: 101181117
• Molecular Formula: C27H42N2O9
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.29
• IUPAC Name: [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
• SMILES: CCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
• InChI: InChI=1S/C27H42N2O9/c1-4-7-10-13-21(31)35-18-19-24(37-22(32)14-11-8-5-2)25(38-23(33)15-12-9-6-3)26(36-19)29-17-16-20(30)28-27(29)34/h16-17,19,24-26H,4-15,18H2,1-3H3,(H,28,30,34)/t19-,24-,25-,26-/m1/s1
• InChIKey: XVWFDTSLWOLZJG-UJTWYAIMSA-N
• XLogP: 3.54
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate (CID 101181117) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate?

The InChIKey is XVWFDTSLWOLZJG-UJTWYAIMSA-N. The full InChI is InChI=1S/C27H42N2O9/c1-4-7-10-13-21(31)35-18-19-24(37-22(32)14-11-8-5-2)25(38-23(33)15-12-9-6-3)26(36-19)29-17-16-20(30)28-27(29)34/h16-17,19,24-26H,4-15,18H2,1-3H3,(H,28,30,34)/t19-,24-,25-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate?

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate has a molecular weight of 538.64 g/mol, XLogP of 3.54, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 101181117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).