[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate

C27H36N2O8 — CID 44598202

About [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate

[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate (PubChem CID 44598202) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate
• PubChem CID: 44598202
• Molecular Formula: C27H36N2O8
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate
• SMILES: CCCCCCCCOc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1
• InChI: InChI=1S/C27H36N2O8/c1-4-5-6-7-8-9-16-33-19-12-10-18(11-13-19)25(31)34-17-20-22-23(37-27(2,3)36-22)24(35-20)29-15-14-21(30)28-26(29)32/h10-15,20,22-24H,4-9,16-17H2,1-3H3,(H,28,30,32)/t20-,22-,23-,24-/m1/s1
• InChIKey: KGKZGVSZQKTJEZ-MSNJVRRCSA-N
• XLogP: 3.55
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate (CID 44598202) is [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate?

The InChIKey is KGKZGVSZQKTJEZ-MSNJVRRCSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-4-5-6-7-8-9-16-33-19-12-10-18(11-13-19)25(31)34-17-20-22-23(37-27(2,3)36-22)24(35-20)29-15-14-21(30)28-26(29)32/h10-15,20,22-24H,4-9,16-17H2,1-3H3,(H,28,30,32)/t20-,22-,23-,24-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate?

[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate has a molecular weight of 516.59 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-octoxybenzoate is sourced from PubChem (CID 44598202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).