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

C47H48N2O8 — CID 10952804

IUPACbenzyl (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
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H]([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)NC(=O)N1
InChIInChI=1S/C47H48N2O8/c1-33-40(46(50)56-31-38-25-15-6-16-26-38)41(49-47(51)48-33)43-45(55-30-37-23-13-5-14-24-37)44(54-29-36-21-11-4-12-22-36)42(53-28-35-19-9-3-10-20-35)39(57-43)32-52-27-34-17-7-2-8-18-34/h2-26,39,41-45H,27-32H2,1H3,(H2,48,49,51)/t39-,41+,42+,43+,44+,45?/m1/s1
InChIKeyNDEPGJJGVPKXMI-FMQNRPSZSA-N
MW768.91 g/mol
LogP7.43
Rot. Bonds17

About 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

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 (PubChem CID 10952804) has the molecular formula C47H48N2O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID10952804
Molecular FormulaC47H48N2O8
Molecular Weight768.91 g/mol
Exact Mass768.34
IUPAC Namebenzyl (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
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H]([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)NC(=O)N1
InChIInChI=1S/C47H48N2O8/c1-33-40(46(50)56-31-38-25-15-6-16-26-38)41(49-47(51)48-33)43-45(55-30-37-23-13-5-14-24-37)44(54-29-36-21-11-4-12-22-36)42(53-28-35-19-9-3-10-20-35)39(57-43)32-52-27-34-17-7-2-8-18-34/h2-26,39,41-45H,27-32H2,1H3,(H2,48,49,51)/t39-,41+,42+,43+,44+,45?/m1/s1
InChIKeyNDEPGJJGVPKXMI-FMQNRPSZSA-N
XLogP7.43
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 ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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 (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
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
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one
CID 165344540
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
1-[(1S,3R,4S,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
CID 51350318
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
benzyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2853499
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)OCc2ccccc2)[C@@H]([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)NC(=O)N1.
What is the InChIKey of 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?
The InChIKey is NDEPGJJGVPKXMI-FMQNRPSZSA-N. The full InChI is InChI=1S/C47H48N2O8/c1-33-40(46(50)56-31-38-25-15-6-16-26-38)41(49-47(51)48-33)43-45(55-30-37-23-13-5-14-24-37)44(54-29-36-21-11-4-12-22-36)42(53-28-35-19-9-3-10-20-35)39(57-43)32-52-27-34-17-7-2-8-18-34/h2-26,39,41-45H,27-32H2,1H3,(H2,48,49,51)/t39-,41+,42+,43+,44+,45?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 768.91 g/mol, XLogP of 7.43, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10952804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).