[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate

C32H34N2O8 — CID 102276679

About [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 102276679) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 102276679
• Molecular Formula: C32H34N2O8
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.23
• IUPAC Name: [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(/C=C/C(=O)OC(C)(C)C)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H34N2O8/c1-20-6-10-22(11-7-20)29(36)39-19-26-25(41-30(37)23-12-8-21(2)9-13-23)18-27(40-26)34-17-16-24(33-31(34)38)14-15-28(35)42-32(3,4)5/h6-17,25-27H,18-19H2,1-5H3/b15-14+/t25-,26+,27+/m0/s1
• InChIKey: NDZTUMQBAHPQNW-AUKGWZGMSA-N
• XLogP: 4.59
• TPSA: 123.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate (CID 102276679) is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(/C=C/C(=O)OC(C)(C)C)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is NDZTUMQBAHPQNW-AUKGWZGMSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-20-6-10-22(11-7-20)29(36)39-19-26-25(41-30(37)23-12-8-21(2)9-13-23)18-27(40-26)34-17-16-24(33-31(34)38)14-15-28(35)42-32(3,4)5/h6-17,25-27H,18-19H2,1-5H3/b15-14+/t25-,26+,27+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 574.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 102276679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).