[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate

C42H44N2O11 — CID 99692523

About [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate

[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate (PubChem CID 99692523) has the molecular formula C42H44N2O11 and a molecular weight of 752.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 99692523
• Molecular Formula: C42H44N2O11
• Molecular Weight: 752.82 g/mol
• Exact Mass: 752.29
• IUPAC Name: [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
• SMILES: CCCCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C42H44N2O11/c1-3-4-5-6-7-17-26-51-34(45)25-24-32-28(2)43-42(50)44(37(32)46)38-36(55-41(49)31-22-15-10-16-23-31)35(54-40(48)30-20-13-9-14-21-30)33(53-38)27-52-39(47)29-18-11-8-12-19-29/h8-16,18-25,33,35-36,38H,3-7,17,26-27H2,1-2H3,(H,43,50)/b25-24+/t33-,35+,36+,38-/m1/s1
• InChIKey: GPSDMFFPRIIGBF-YBVRYEMDSA-N
• XLogP: 5.97
• TPSA: 169.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate (CID 99692523) is [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate is CCCCCCCCOC(=O)/C=C/c1c(C)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1=O.

What is the InChIKey of [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is GPSDMFFPRIIGBF-YBVRYEMDSA-N. The full InChI is InChI=1S/C42H44N2O11/c1-3-4-5-6-7-17-26-51-34(45)25-24-32-28(2)43-42(50)44(37(32)46)38-36(55-41(49)31-22-15-10-16-23-31)35(54-40(48)30-20-13-9-14-21-30)33(53-38)27-52-39(47)29-18-11-8-12-19-29/h8-16,18-25,33,35-36,38H,3-7,17,26-27H2,1-2H3,(H,43,50)/b25-24+/t33-,35+,36+,38-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate?

[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 752.82 g/mol, XLogP of 5.97, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-[6-methyl-5-[(E)-3-octoxy-3-oxoprop-1-enyl]-2,4-dioxo-1H-pyrimidin-3-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 99692523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).