[(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate

C40H40N2O6 — CID 100970250

IUPAC[(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)CC[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40N2O6/c1-28-26-42(39(45)41-37(28)43)34-24-23-30(35(25-34)48-38(44)36(46-2)29-15-7-3-8-16-29)27-47-40(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,26,30,34-36H,23-25,27H2,1-2H3,(H,41,43,45)/t30-,34-,35+,36-/m1/s1
InChIKeyRPJIWAFHJTWTFJ-XXSYETNWSA-N
MW644.77 g/mol
LogP6.49
Rot. Bonds11

About [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate

[(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate (PubChem CID 100970250) has the molecular formula C40H40N2O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate
PubChem CID100970250
Molecular FormulaC40H40N2O6
Molecular Weight644.77 g/mol
Exact Mass644.29
IUPAC Name[(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)CC[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40N2O6/c1-28-26-42(39(45)41-37(28)43)34-24-23-30(35(25-34)48-38(44)36(46-2)29-15-7-3-8-16-29)27-47-40(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,26,30,34-36H,23-25,27H2,1-2H3,(H,41,43,45)/t30-,34-,35+,36-/m1/s1
InChIKeyRPJIWAFHJTWTFJ-XXSYETNWSA-N
XLogP6.49
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate (CID 100970250) is [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate is CO[C@@H](C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)CC[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate?
The InChIKey is RPJIWAFHJTWTFJ-XXSYETNWSA-N. The full InChI is InChI=1S/C40H40N2O6/c1-28-26-42(39(45)41-37(28)43)34-24-23-30(35(25-34)48-38(44)36(46-2)29-15-7-3-8-16-29)27-47-40(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,26,30,34-36H,23-25,27H2,1-2H3,(H,41,43,45)/t30-,34-,35+,36-/m1/s1.
What are the key properties of [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate?
[(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate has a molecular weight of 644.77 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)cyclohexyl] (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 100970250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).