ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C47H48N2O8 — CID 11029077

IUPACethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C47H48N2O8/c1-2-53-46(50)39-40(37-26-16-7-17-27-37)48-47(51)49-41(39)43-45(56-31-36-24-14-6-15-25-36)44(55-30-35-22-12-5-13-23-35)42(54-29-34-20-10-4-11-21-34)38(57-43)32-52-28-33-18-8-3-9-19-33/h3-27,38,40,42-45H,2,28-32H2,1H3,(H2,48,49,51)/t38-,40-,42-,43+,44+,45-/m1/s1
InChIKeyJQENVIZDFMRHSV-XQWSQOGESA-N
MW768.91 g/mol
LogP7.60
Rot. Bonds17

About ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11029077) has the molecular formula C47H48N2O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11029077
Molecular FormulaC47H48N2O8
Molecular Weight768.91 g/mol
Exact Mass768.34
IUPAC Nameethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C47H48N2O8/c1-2-53-46(50)39-40(37-26-16-7-17-27-37)48-47(51)49-41(39)43-45(56-31-36-24-14-6-15-25-36)44(55-30-35-22-12-5-13-23-35)42(54-29-34-20-10-4-11-21-34)38(57-43)32-52-28-33-18-8-3-9-19-33/h3-27,38,40,42-45H,2,28-32H2,1H3,(H2,48,49,51)/t38-,40-,42-,43+,44+,45-/m1/s1
InChIKeyJQENVIZDFMRHSV-XQWSQOGESA-N
XLogP7.60
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10919361
ethyl (4S)-6-methyl-2-oxo-4-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11136275
benzyl (4S)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10952804
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 11828552
ethyl (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11029077) is ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)NC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JQENVIZDFMRHSV-XQWSQOGESA-N. The full InChI is InChI=1S/C47H48N2O8/c1-2-53-46(50)39-40(37-26-16-7-17-27-37)48-47(51)49-41(39)43-45(56-31-36-24-14-6-15-25-36)44(55-30-35-22-12-5-13-23-35)42(54-29-34-20-10-4-11-21-34)38(57-43)32-52-28-33-18-8-3-9-19-33/h3-27,38,40,42-45H,2,28-32H2,1H3,(H2,48,49,51)/t38-,40-,42-,43+,44+,45-/m1/s1.
What are the key properties of ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 768.91 g/mol, XLogP of 7.60, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11029077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).