[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C38H37N3O11 — CID 101179737

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 101179737) has the molecular formula C38H37N3O11 and a molecular weight of 711.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 101179737
• Molecular Formula: C38H37N3O11
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.24
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2cc(C#Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c(=O)[nH]c3=O)cc(-c3ccc(OC)cc3C)n2)c(C)c1
• InChI: InChI=1S/C38H37N3O11/c1-20-14-27(47-6)10-12-29(20)31-16-25(17-32(39-31)30-13-11-28(48-7)15-21(30)2)8-9-26-18-41(38(46)40-36(26)45)37-35(51-24(5)44)34(50-23(4)43)33(52-37)19-49-22(3)42/h10-18,33-35,37H,19H2,1-7H3,(H,40,45,46)/t33-,34-,35-,37-/m1/s1
• InChIKey: OFKHILDJHYKGLH-OEPYUYADSA-N
• XLogP: 3.62
• TPSA: 174.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 101179737) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is COc1ccc(-c2cc(C#Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c(=O)[nH]c3=O)cc(-c3ccc(OC)cc3C)n2)c(C)c1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is OFKHILDJHYKGLH-OEPYUYADSA-N. The full InChI is InChI=1S/C38H37N3O11/c1-20-14-27(47-6)10-12-29(20)31-16-25(17-32(39-31)30-13-11-28(48-7)15-21(30)2)8-9-26-18-41(38(46)40-36(26)45)37-35(51-24(5)44)34(50-23(4)43)33(52-37)19-49-22(3)42/h10-18,33-35,37H,19H2,1-7H3,(H,40,45,46)/t33-,34-,35-,37-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 711.72 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-[2-[2,6-bis(4-methoxy-2-methylphenyl)-4-pyridinyl]ethynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101179737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).